MMsINC Database Search


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MMsINC code: MMs03296950

Type: Ionized
Formula: C₁₂H₂₄N+

SMILES:

[NH2+](CCCCCC)C1CCCC=C1

InChI:

InChI=1/C12H23N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h6,9,12-13H,2-5,7-8,10-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.03377 kcal/mol

Physical Properties
Molecular Weight: 182.331 g/mol	logS: -2.6613	SlogP: 2.2388	Reactive groups: 0

Topological Properties
Globularity: 0.039403	Sterimol/B1: 2.63361	Sterimol/B2: 3.38877	Sterimol/B3: 3.54773
Sterimol/B4: 4.15499	Sterimol/L: 16.3883

Surface and Volume Properties
Accessible surface: 470.203	Positive charged surface: 384.269	Negative charged surface: 85.9337	Volume: 224.25
Hydrophobic surface: 396.602	Hydrophilic surface: 73.601

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:

MMs03296949
PUBCHEM-ZINC05523979