MMsINC Database Search


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MMsINC code: MMs03810104

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)N\N=C(/CC)\c1ccccc1

InChI:

InChI=1/C17H17ClN2O2/c1-2-15(13-8-4-3-5-9-13)19-20-17(21)12-22-16-11-7-6-10-14(16)18/h3-11H,2,12H2,1H3,(H,20,21)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.929 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.85719	SlogP: 3.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0314735	Sterimol/B1: 2.33684	Sterimol/B2: 2.73089	Sterimol/B3: 3.83558
Sterimol/B4: 8.09301	Sterimol/L: 16.1059

Surface and Volume Properties
Accessible surface: 581.078	Positive charged surface: 307.749	Negative charged surface: 273.329	Volume: 301.25
Hydrophobic surface: 500.086	Hydrophilic surface: 80.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.