MMsINC Database Search


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MMsINC code: MMs00962893

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1c2c(cccc2)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5722 kcal/mol

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

Topological Properties
Globularity: 0.0936476	Sterimol/B1: 3.34911	Sterimol/B2: 4.20352	Sterimol/B3: 5.26092
Sterimol/B4: 7.10987	Sterimol/L: 16.5059

Surface and Volume Properties
Accessible surface: 616.015	Positive charged surface: 311.596	Negative charged surface: 304.419	Volume: 350.25
Hydrophobic surface: 559.206	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.