MMsINC Database Search


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MMsINC code: MMs03278539

Type: Ionized
Formula: C₁₂H₂₄N+

SMILES:

[NH2+](C(CC)C)C\C=C\CCCC=C

InChI:

InChI=1/C12H23N/c1-4-6-7-8-9-10-11-13-12(3)5-2/h4,9-10,12-13H,1,5-8,11H2,2-3H3/p+1/b10-9+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.00797 kcal/mol

Physical Properties
Molecular Weight: 182.331 g/mol	logS: -2.72419	SlogP: 2.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0801433	Sterimol/B1: 2.37159	Sterimol/B2: 2.85248	Sterimol/B3: 4.44732
Sterimol/B4: 5.69422	Sterimol/L: 15.4169

Surface and Volume Properties
Accessible surface: 500.491	Positive charged surface: 370.664	Negative charged surface: 129.826	Volume: 233.75
Hydrophobic surface: 369.781	Hydrophilic surface: 130.71

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

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Parent related molecule:

MMs03278538
PUBCHEM-ZINC05468665