MMsINC Database Search


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MMsINC code: MMs00534133

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15ClN2O2/c19-13-7-5-12(6-8-13)9-10-20-18(23)17(22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,21H,9-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8224 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.71592	SlogP: 3.36287	Reactive groups: 0

Topological Properties
Globularity: 0.0298931	Sterimol/B1: 2.45246	Sterimol/B2: 3.61849	Sterimol/B3: 3.6187
Sterimol/B4: 5.81783	Sterimol/L: 20.2743

Surface and Volume Properties
Accessible surface: 578.433	Positive charged surface: 285.998	Negative charged surface: 286.592	Volume: 301.75
Hydrophobic surface: 458.592	Hydrophilic surface: 119.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.