MMsINC Database Search


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

MMsINC code: MMs03142739

Type: Neutral
Formula: C₁₈H₁₅Cl₂N

SMILES:

Clc1c(cccc1Cl)C1Nc2c(C3C1CC=C3)cccc2

InChI:

InChI=1/C18H15Cl2N/c19-15-9-4-8-14(17(15)20)18-13-7-3-6-11(13)12-5-1-2-10-16(12)21-18/h1-6,8-11,13,18,21H,7H2/t11-,13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.57 kcal/mol

Physical Properties
Molecular Weight: 316.231 g/mol	logS: -5.08916	SlogP: 5.9154	Reactive groups: 0

Topological Properties
Globularity: 0.253782	Sterimol/B1: 3.14974	Sterimol/B2: 3.61268	Sterimol/B3: 4.83693
Sterimol/B4: 5.06808	Sterimol/L: 13.987

Surface and Volume Properties
Accessible surface: 483.439	Positive charged surface: 248.085	Negative charged surface: 235.355	Volume: 284.75
Hydrophobic surface: 442.789	Hydrophilic surface: 40.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.