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MMsINC code: MMs03211158

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+]1(CCCC1c1cccnc1)CCC

InChI:

InChI=1/C12H18N2/c1-2-8-14-9-4-6-12(14)11-5-3-7-13-10-11/h3,5,7,10,12H,2,4,6,8-9H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7578 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.05516	SlogP: 1.3069	Reactive groups: 0

Topological Properties
Globularity: 0.152701	Sterimol/B1: 2.75392	Sterimol/B2: 3.0006	Sterimol/B3: 3.43226
Sterimol/B4: 7.19159	Sterimol/L: 12.0623

Surface and Volume Properties
Accessible surface: 422.942	Positive charged surface: 329.543	Negative charged surface: 93.3988	Volume: 215.125
Hydrophobic surface: 370.707	Hydrophilic surface: 52.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03211157
PUBCHEM-ZINC05139162