MMsINC Database Search


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MMsINC code: MMs01056028

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C18H17ClN2O2/c1-11-2-7-14-15(17(18(22)23)21-16(14)8-11)10-20-9-12-3-5-13(19)6-4-12/h2-8,20-21H,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8244 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.51371	SlogP: 4.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0872773	Sterimol/B1: 2.73764	Sterimol/B2: 3.68416	Sterimol/B3: 4.40304
Sterimol/B4: 8.67478	Sterimol/L: 16.6339

Surface and Volume Properties
Accessible surface: 584.535	Positive charged surface: 310.491	Negative charged surface: 270.119	Volume: 306.875
Hydrophobic surface: 448.639	Hydrophilic surface: 135.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.