[4-(aminomethyl)phenyl] N-[4-(aminomethyl)phenyl]-N-methyl-carbamate
Inhibitor information
- CovInDB Inhibitor
- CI005432
- Name
- [4-(aminomethyl)phenyl] N-[4-(aminomethyl)phenyl]-N-methyl-carbamate
- Molecular Formula
- C16H19N3O2
- Molecular Weight
- 285.1477268 g/mol
- Structure
-
- IUPAC Name
- [4-(aminomethyl)phenyl] N-[4-(aminomethyl)phenyl]-N-methyl-carbamate
- InChI
- InChI=1S/C16H19N3O2/c1-19(14-6-2-12(10-17)3-7-14)16(20)21-15-8-4-13(11-18)5-9-15/h2-9H,10-11,17-18H2,1H3
- InChI Key
- QJSCNUWZHFILJZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)Oc1ccc(CN)cc1)c1ccc(CN)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
285.1477268 g/mol
Computed by RDKit
- logP
-
1.168
Computed by ALOGPS
- logS
-
-0.266
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
81.58 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.