PUBCHEM-ZINC02043186

MMsINC code: MMs02863934

• Type: Ionized
• Formula: C₆H₁₉N₃+2
• SMILES: [NH2+](CCCC[NH3+])CCN
• InChI: InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2/p+2

Potential Energy
Epot(MMFF94)=22.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.239 g/mol
• logS: 0.90504
• SlogP: -2.4694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394268
• Sterimol/B1: 2.33852
• Sterimol/B2: 2.50088
• Sterimol/B3: 2.5192
• Sterimol/B4: 3.12628
• Sterimol/L: 14.1827

Surface and Volume Properties

• Accessible surface: 387.569
• Positive charged surface: 364.205
• Negative charged surface: 23.3646
• Volume: 161.25
• Hydrophobic surface: 200.146
• Hydrophilic surface: 187.423

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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