MMsINC Database Search


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MMsINC code: MMs00080034

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1c(cc(OCC(=O)Nc2nc(ccc2)C)cc1C)C

InChI:

InChI=1/C16H17ClN2O2/c1-10-7-13(8-11(2)16(10)17)21-9-15(20)19-14-6-4-5-12(3)18-14/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.951 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.85343	SlogP: 3.67776	Reactive groups: 0

Topological Properties
Globularity: 0.00842507	Sterimol/B1: 2.31526	Sterimol/B2: 2.49071	Sterimol/B3: 2.51413
Sterimol/B4: 6.94858	Sterimol/L: 17.5491

Surface and Volume Properties
Accessible surface: 568.055	Positive charged surface: 332.339	Negative charged surface: 235.716	Volume: 285.75
Hydrophobic surface: 498.079	Hydrophilic surface: 69.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.