MMsINC Database Search


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

MMsINC code: MMs00371538

Type: Neutral
Formula: C₁₉H₁₈ClNO

SMILES:

Clc1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2OC

InChI:

InChI=1/C19H18ClNO/c1-22-17-7-3-6-16-14-4-2-5-15(14)18(21-19(16)17)12-8-10-13(20)11-9-12/h2-4,6-11,14-15,18,21H,5H2,1H3/t14-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.158 kcal/mol

Physical Properties
Molecular Weight: 311.812 g/mol	logS: -4.40525	SlogP: 5.2706	Reactive groups: 0

Topological Properties
Globularity: 0.150828	Sterimol/B1: 2.4606	Sterimol/B2: 3.2604	Sterimol/B3: 4.54551
Sterimol/B4: 8.74256	Sterimol/L: 15.0002

Surface and Volume Properties
Accessible surface: 537.728	Positive charged surface: 319.761	Negative charged surface: 217.967	Volume: 296.75
Hydrophobic surface: 489.773	Hydrophilic surface: 47.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.