MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01046760

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H17ClN2O2/c1-11-3-5-14(9-12(11)2)19-17(21)20-7-8-22-16-6-4-13(18)10-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3104 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.02741	SlogP: 4.38774	Reactive groups: 0

Topological Properties
Globularity: 0.0341529	Sterimol/B1: 2.95752	Sterimol/B2: 3.72586	Sterimol/B3: 4.74866
Sterimol/B4: 6.2851	Sterimol/L: 15.7381

Surface and Volume Properties
Accessible surface: 549.541	Positive charged surface: 316.76	Negative charged surface: 232.781	Volume: 292
Hydrophobic surface: 513.828	Hydrophilic surface: 35.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.