MMsINC Database Search


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

MMsINC code: MMs01881357

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc2c([nH]c(-c3ncccc3)c2CCCC(OC)=O)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-23-17(22)7-4-5-13-14-11-12(19)8-9-15(14)21-18(13)16-6-2-3-10-20-16/h2-3,6,8-11,21H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2072 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.0418	SlogP: 4.37897	Reactive groups: 1

Topological Properties
Globularity: 0.0991236	Sterimol/B1: 2.19618	Sterimol/B2: 4.37533	Sterimol/B3: 5.52842
Sterimol/B4: 8.74986	Sterimol/L: 15.0353

Surface and Volume Properties
Accessible surface: 585.814	Positive charged surface: 346.726	Negative charged surface: 234.715	Volume: 307.375
Hydrophobic surface: 511.934	Hydrophilic surface: 73.88

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.