MMsINC Database Search


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MMsINC code: MMs01675799

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1cc2nc([nH]c2cc1)COc1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H17ClN2O/c22-17-10-11-18-19(13-17)24-21(23-18)14-25-20-9-5-4-8-16(20)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5767 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.9919	SlogP: 5.65247	Reactive groups: 0

Topological Properties
Globularity: 0.0685454	Sterimol/B1: 2.19831	Sterimol/B2: 2.29467	Sterimol/B3: 5.03622
Sterimol/B4: 9.27667	Sterimol/L: 16.8011

Surface and Volume Properties
Accessible surface: 598.702	Positive charged surface: 304.45	Negative charged surface: 294.252	Volume: 333.375
Hydrophobic surface: 561.933	Hydrophilic surface: 36.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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.