MMsINC Database Search


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

MMsINC code: MMs00747542

Type: Neutral
Formula: C₂₁H₁₈ClNO

SMILES:

Clc1cc(OCCCn2c3c(c4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C21H18ClNO/c22-16-7-5-8-17(15-16)24-14-6-13-23-20-11-3-1-9-18(20)19-10-2-4-12-21(19)23/h1-5,7-12,15H,6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9801 kcal/mol

Physical Properties
Molecular Weight: 335.834 g/mol	logS: -6.19625	SlogP: 6.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0586471	Sterimol/B1: 2.93235	Sterimol/B2: 3.81633	Sterimol/B3: 4.98464
Sterimol/B4: 9.00046	Sterimol/L: 16.7123

Surface and Volume Properties
Accessible surface: 607.481	Positive charged surface: 301.798	Negative charged surface: 294.826	Volume: 328.875
Hydrophobic surface: 600.984	Hydrophilic surface: 6.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.