MMsINC Database Search


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MMsINC code: MMs00196664

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H17ClN2O2/c1-28-18-12-6-15(7-13-18)22-14-20(19-4-2-3-5-21(19)26-22)23(27)25-17-10-8-16(24)9-11-17/h2-14H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.074 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -7.12326	SlogP: 5.8161	Reactive groups: 0

Topological Properties
Globularity: 0.0120434	Sterimol/B1: 2.69256	Sterimol/B2: 2.81111	Sterimol/B3: 2.96769
Sterimol/B4: 10.9476	Sterimol/L: 18.2025

Surface and Volume Properties
Accessible surface: 653.009	Positive charged surface: 336.039	Negative charged surface: 305.898	Volume: 360.375
Hydrophobic surface: 593.802	Hydrophilic surface: 59.207

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.