MMsINC Database Search


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MMsINC code: MMs00346588

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1cc(C)c(cc1C)C

InChI:

InChI=1/C16H17ClN2O2/c1-10-6-12(3)14(7-11(10)2)21-9-16(20)19-15-5-4-13(17)8-18-15/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)=81.0943 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.32741	SlogP: 3.67776	Reactive groups: 0

Topological Properties
Globularity: 0.00900561	Sterimol/B1: 2.52066	Sterimol/B2: 2.59949	Sterimol/B3: 4.35489
Sterimol/B4: 5.33422	Sterimol/L: 18.4338

Surface and Volume Properties
Accessible surface: 571.878	Positive charged surface: 332.961	Negative charged surface: 238.917	Volume: 289
Hydrophobic surface: 504.755	Hydrophilic surface: 67.123

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.