MMsINC Database Search


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MMsINC code: MMs03263057

Type: Ionized
Formula: C₁₃H₂₆N+

SMILES:

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

InChI:

InChI=1/C13H25N/c1-3-5-7-8-9-11-13-14-12-10-6-4-2/h3,9,11,14H,1,4-8,10,12-13H2,2H3/p+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.86873 kcal/mol

Physical Properties
Molecular Weight: 196.358 g/mol	logS: -3.42742	SlogP: 2.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0284258	Sterimol/B1: 2.81385	Sterimol/B2: 3.17799	Sterimol/B3: 3.28633
Sterimol/B4: 5.58738	Sterimol/L: 18.4102

Surface and Volume Properties
Accessible surface: 539.622	Positive charged surface: 426.854	Negative charged surface: 112.768	Volume: 251.875
Hydrophobic surface: 417.041	Hydrophilic surface: 122.581

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

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:

MMs03263056
PUBCHEM-ZINC05418646