MMsINC Database Search


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MMsINC code: MMs03062035

Type: Ionized
Formula: C₁₂H₁₆Cl₂N+

SMILES:

Clc1cccc(Cl)c1C1[NH2+]CCC1CC

InChI:

InChI=1/C12H15Cl2N/c1-2-8-6-7-15-12(8)11-9(13)4-3-5-10(11)14/h3-5,8,12,15H,2,6-7H2,1H3/p+1/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1715 kcal/mol

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

Topological Properties
Globularity: 0.207519	Sterimol/B1: 2.56173	Sterimol/B2: 3.21114	Sterimol/B3: 5.34928
Sterimol/B4: 6.52147	Sterimol/L: 11.4176

Surface and Volume Properties
Accessible surface: 436.2	Positive charged surface: 254.926	Negative charged surface: 181.273	Volume: 231.5
Hydrophobic surface: 376.333	Hydrophilic surface: 59.867

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:

MMs03062034
PUBCHEM-ZINC03733237