MMsINC Database Search


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

MMsINC code: MMs02075722

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H17ClN2O2/c20-16-6-2-1-5-15(16)19(24)21-14-10-12-4-3-9-22-17(23)8-7-13(11-14)18(12)22/h1-2,5-6,10-11H,3-4,7-9H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3914 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.63669	SlogP: 3.81764	Reactive groups: 0

Topological Properties
Globularity: 0.0324056	Sterimol/B1: 2.66051	Sterimol/B2: 3.56015	Sterimol/B3: 4.29031
Sterimol/B4: 6.20473	Sterimol/L: 16.5238

Surface and Volume Properties
Accessible surface: 552.772	Positive charged surface: 327.819	Negative charged surface: 224.953	Volume: 308.75
Hydrophobic surface: 487.752	Hydrophilic surface: 65.02

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.