MMsINC Database Search


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

MMsINC code: MMs02330485

Type: Neutral
Formula: C₁₂H₁₇Cl₂N

SMILES:

ClCCN(CCc1ccccc1)CCCl

InChI:

InChI=1/C12H17Cl2N/c13-7-10-15(11-8-14)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0901 kcal/mol

Physical Properties
Molecular Weight: 246.181 g/mol	logS: -2.84836	SlogP: 3.00867	Reactive groups: 1

Topological Properties
Globularity: 0.0927116	Sterimol/B1: 2.95646	Sterimol/B2: 3.49124	Sterimol/B3: 5.40359
Sterimol/B4: 5.52406	Sterimol/L: 13.0749

Surface and Volume Properties
Accessible surface: 488.637	Positive charged surface: 252.844	Negative charged surface: 235.793	Volume: 242.5
Hydrophobic surface: 343.437	Hydrophilic surface: 145.2

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02330486
NCID-ZINC01700889