MMsINC Database Search


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MMsINC code: MMs02339983

Type: Neutral
Formula: C₁₂H₁₈Cl₂N+

SMILES:

ClCC[N+](Cc1ccccc1)(CCCl)C

InChI:

InChI=1/C12H18Cl2N/c1-15(9-7-13,10-8-14)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.428 kcal/mol

Physical Properties
Molecular Weight: 247.189 g/mol	logS: -2.65651	SlogP: 3.3772	Reactive groups: 1

Topological Properties
Globularity: 0.139402	Sterimol/B1: 2.34809	Sterimol/B2: 2.37185	Sterimol/B3: 4.02005
Sterimol/B4: 7.15009	Sterimol/L: 13.4912

Surface and Volume Properties
Accessible surface: 440.426	Positive charged surface: 226.896	Negative charged surface: 213.53	Volume: 237.875
Hydrophobic surface: 275.074	Hydrophilic surface: 165.352

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

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Ions/Tautomers related molecules: no related molecules available.