MMsINC Database Search


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MMsINC code: MMs00780076

Type: Neutral
Formula: C₂₃H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1nn(cc1\C=C/C(=O)N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C23H22ClN3O/c24-20-12-9-18(10-13-20)23-19(11-14-22(28)26-15-5-2-6-16-26)17-27(25-23)21-7-3-1-4-8-21/h1,3-4,7-14,17H,2,5-6,15-16H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.038 kcal/mol

Physical Properties
Molecular Weight: 391.902 g/mol	logS: -5.96837	SlogP: 5.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0677258	Sterimol/B1: 2.55514	Sterimol/B2: 3.44255	Sterimol/B3: 3.69058
Sterimol/B4: 12.7277	Sterimol/L: 16.1744

Surface and Volume Properties
Accessible surface: 672.451	Positive charged surface: 375.272	Negative charged surface: 297.179	Volume: 378.25
Hydrophobic surface: 637.152	Hydrophilic surface: 35.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.