MMsINC Database Search


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

MMsINC code: MMs00534591

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2228 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.89612	SlogP: 3.47814	Reactive groups: 0

Topological Properties
Globularity: 0.0385993	Sterimol/B1: 1.969	Sterimol/B2: 3.54223	Sterimol/B3: 4.48099
Sterimol/B4: 7.75199	Sterimol/L: 16.4861

Surface and Volume Properties
Accessible surface: 569.583	Positive charged surface: 305.708	Negative charged surface: 263.875	Volume: 298.5
Hydrophobic surface: 485.089	Hydrophilic surface: 84.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.