MMsINC Database Search


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

MMsINC code: MMs00371539

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)=122.045 kcal/mol

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

Topological Properties
Globularity: 0.0917079	Sterimol/B1: 2.43118	Sterimol/B2: 2.48835	Sterimol/B3: 4.00985
Sterimol/B4: 8.66969	Sterimol/L: 14.5305

Surface and Volume Properties
Accessible surface: 542.218	Positive charged surface: 318.118	Negative charged surface: 224.1	Volume: 300.25
Hydrophobic surface: 496.72	Hydrophilic surface: 45.498

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.