MMsINC Database Search


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MMsINC code: MMs00962891

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C22H17ClN2O2/c1-15-6-12-18(13-7-15)25-21(26)19-4-2-3-5-20(19)24(22(25)27)14-16-8-10-17(23)11-9-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.13 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.52589	SlogP: 5.70182	Reactive groups: 0

Topological Properties
Globularity: 0.0954629	Sterimol/B1: 3.81446	Sterimol/B2: 4.20171	Sterimol/B3: 5.69192
Sterimol/B4: 7.17144	Sterimol/L: 15.3956

Surface and Volume Properties
Accessible surface: 616.803	Positive charged surface: 311.811	Negative charged surface: 304.991	Volume: 348.125
Hydrophobic surface: 559.994	Hydrophilic surface: 56.809

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.