MMsINC Database Search


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MMsINC code: MMs01152281

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1occc1)-c1cc(ccc1)C

InChI:

InChI=1/C24H21ClN2O2/c1-16-5-3-6-20(13-16)27-17(2)22(24(28)26-15-21-7-4-12-29-21)14-23(27)18-8-10-19(25)11-9-18/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7008 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -7.12835	SlogP: 6.20394	Reactive groups: 0

Topological Properties
Globularity: 0.0589808	Sterimol/B1: 2.23627	Sterimol/B2: 2.68753	Sterimol/B3: 5.50692
Sterimol/B4: 10.3191	Sterimol/L: 17.4942

Surface and Volume Properties
Accessible surface: 689.708	Positive charged surface: 346.376	Negative charged surface: 343.332	Volume: 388
Hydrophobic surface: 626.161	Hydrophilic surface: 63.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.