MMsINC Database Search


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MMsINC code: MMs00669919

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)Nc2c3c(nccc3)ccc2)cc1

InChI:

InChI=1/C23H17ClN2O2/c24-18-10-12-19(13-11-18)28-15-16-6-8-17(9-7-16)23(27)26-22-5-1-4-21-20(22)3-2-14-25-21/h1-14H,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.895 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.49598	SlogP: 5.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0242185	Sterimol/B1: 2.49604	Sterimol/B2: 3.30806	Sterimol/B3: 3.51278
Sterimol/B4: 7.43881	Sterimol/L: 21.5693

Surface and Volume Properties
Accessible surface: 664.858	Positive charged surface: 339.234	Negative charged surface: 320.128	Volume: 361.625
Hydrophobic surface: 602.583	Hydrophilic surface: 62.275

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.