MMsINC Database Search


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MMsINC code: MMs03061981

Type: Ionized
Formula: C₁₂H₁₆Cl₂N+

SMILES:

Clc1c(cccc1Cl)C1[NH2+]CCC1CC

InChI:

InChI=1/C12H15Cl2N/c1-2-8-6-7-15-12(8)9-4-3-5-10(13)11(9)14/h3-5,8,12,15H,2,6-7H2,1H3/p+1/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6418 kcal/mol

Physical Properties
Molecular Weight: 245.173 g/mol	logS: -3.83894	SlogP: 3.1233	Reactive groups: 0

Topological Properties
Globularity: 0.225102	Sterimol/B1: 2.53888	Sterimol/B2: 3.29292	Sterimol/B3: 5.3957
Sterimol/B4: 6.67187	Sterimol/L: 11.7466

Surface and Volume Properties
Accessible surface: 448.021	Positive charged surface: 261.808	Negative charged surface: 186.213	Volume: 233.875
Hydrophobic surface: 381.387	Hydrophilic surface: 66.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03061980
PUBCHEM-ZINC03733190