MMsINC Database Search


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

MMsINC code: MMs00669093

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N(Cc2ccccc2)c2ncccc2)cc1

InChI:

InChI=1/C20H17ClN2O2/c21-17-9-11-18(12-10-17)25-15-20(24)23(19-8-4-5-13-22-19)14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9916 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -4.88101	SlogP: 4.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0804569	Sterimol/B1: 2.29125	Sterimol/B2: 3.31315	Sterimol/B3: 5.44532
Sterimol/B4: 8.56734	Sterimol/L: 16.6365

Surface and Volume Properties
Accessible surface: 595.363	Positive charged surface: 307.7	Negative charged surface: 287.663	Volume: 333.125
Hydrophobic surface: 547.484	Hydrophilic surface: 47.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.