MMsINC Database Search


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

MMsINC code: MMs02856082

Type: Ionized
Formula: C₁₂H₁₈Cl₂N+

SMILES:

ClCC[NH+](C(C)c1ccccc1)CCCl

InChI:

InChI=1/C12H17Cl2N/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9848 kcal/mol

Physical Properties
Molecular Weight: 247.189 g/mol	logS: -3.08971	SlogP: 2.2056	Reactive groups: 1

Topological Properties
Globularity: 0.209335	Sterimol/B1: 2.16174	Sterimol/B2: 3.19247	Sterimol/B3: 4.18829
Sterimol/B4: 8.50116	Sterimol/L: 13.4475

Surface and Volume Properties
Accessible surface: 471.863	Positive charged surface: 239.331	Negative charged surface: 232.532	Volume: 247.375
Hydrophobic surface: 302.644	Hydrophilic surface: 169.219

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

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:

MMs02856081
PUBCHEM-ZINC02020774