MMsINC Database Search


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MMsINC code: MMs01399138

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H17ClN2O3/c1-13-10-17(16-4-2-3-5-18(16)23-13)20(25)26-12-19(24)22-11-14-6-8-15(21)9-7-14/h2-10H,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1837 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.3433	SlogP: 3.93622	Reactive groups: 0

Topological Properties
Globularity: 0.0254488	Sterimol/B1: 1.969	Sterimol/B2: 3.6377	Sterimol/B3: 3.67171
Sterimol/B4: 8.92074	Sterimol/L: 20.6186

Surface and Volume Properties
Accessible surface: 645.423	Positive charged surface: 349.245	Negative charged surface: 291.135	Volume: 341.625
Hydrophobic surface: 543.989	Hydrophilic surface: 101.434

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.