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MMsINC code: MMs01529944

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH2+](Cc1ccccc1N1CCCCC1)C

InChI:

InChI=1/C13H20N2/c1-14-11-12-7-3-4-8-13(12)15-9-5-2-6-10-15/h3-4,7-8,14H,2,5-6,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4837 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.78255	SlogP: 1.6365	Reactive groups: 0

Topological Properties
Globularity: 0.200477	Sterimol/B1: 2.4029	Sterimol/B2: 2.95368	Sterimol/B3: 4.18761
Sterimol/B4: 7.36146	Sterimol/L: 12.1381

Surface and Volume Properties
Accessible surface: 430.505	Positive charged surface: 343.06	Negative charged surface: 87.4455	Volume: 232.75
Hydrophobic surface: 377.383	Hydrophilic surface: 53.122

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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Ions/Tautomers related molecules

MMs01529945
ENAMINE-ZINC03888903