MMsINC Database Search


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

MMsINC code: MMs02330488

Type: Tautomer
Formula: C₁₃H₂₀Cl₂N+

SMILES:

ClCC[NH+](CCCc1ccccc1)CCCl

InChI:

InChI=1/C13H19Cl2N/c14-8-11-16(12-9-15)10-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7479 kcal/mol

Physical Properties
Molecular Weight: 261.216 g/mol	logS: -3.02574	SlogP: 1.98167	Reactive groups: 1

Topological Properties
Globularity: 0.0774645	Sterimol/B1: 2.40678	Sterimol/B2: 4.14886	Sterimol/B3: 4.22425
Sterimol/B4: 5.62666	Sterimol/L: 15.7103

Surface and Volume Properties
Accessible surface: 521.754	Positive charged surface: 285.368	Negative charged surface: 236.386	Volume: 264.5
Hydrophobic surface: 356.097	Hydrophilic surface: 165.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02330487
NCID-ZINC01700890