MMsINC Database Search


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

MMsINC code: MMs00798429

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

Clc1cc(cc(OC)c1OCC)CNCc1ccc(cc1)C

InChI:

InChI=1/C18H22ClNO2/c1-4-22-18-16(19)9-15(10-17(18)21-3)12-20-11-14-7-5-13(2)6-8-14/h5-10,20H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0482 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -4.52946	SlogP: 4.87832	Reactive groups: 0

Topological Properties
Globularity: 0.082202	Sterimol/B1: 2.63923	Sterimol/B2: 4.53766	Sterimol/B3: 5.45105
Sterimol/B4: 6.14678	Sterimol/L: 18.8557

Surface and Volume Properties
Accessible surface: 619.37	Positive charged surface: 409.235	Negative charged surface: 210.135	Volume: 321.375
Hydrophobic surface: 559.477	Hydrophilic surface: 59.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00798430
CHEMBRIDGE-ZINC04841255