MMsINC Database Search


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MMsINC code: MMs00657243

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc2c(N(CC)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H15ClN2O2/c1-2-21-16-8-7-11(19)9-13(16)18(23,17(21)22)14-10-20-15-6-4-3-5-12(14)15/h3-10,20,23H,2H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2601 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.52014	SlogP: 3.7352	Reactive groups: 0

Topological Properties
Globularity: 0.388927	Sterimol/B1: 2.34852	Sterimol/B2: 4.1229	Sterimol/B3: 5.50701
Sterimol/B4: 8.68617	Sterimol/L: 11.633

Surface and Volume Properties
Accessible surface: 515.617	Positive charged surface: 259.643	Negative charged surface: 253.937	Volume: 296.75
Hydrophobic surface: 389.428	Hydrophilic surface: 126.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.