PUBCHEM-ZINC03581247

MMsINC code: MMs03017000

• Type: Ionized
• Formula: C₉H₂₆N₃+3
• SMILES: [NH2+](CCCC[NH2+]CC)CCC[NH3+]
• InChI: InChI=1/C9H23N3/c1-2-11-7-3-4-8-12-9-5-6-10/h11-12H,2-10H2,1H3/p+3

Potential Energy
Epot(MMFF94)=24.6105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.328 g/mol
• logS: 0.32487
• SlogP: -2.4547
• Reactive groups: 0

Topological Properties

• Globularity: 0.023283
• Sterimol/B1: 2.38062
• Sterimol/B2: 2.38826
• Sterimol/B3: 2.39946
• Sterimol/B4: 3.0379
• Sterimol/L: 18.2465

Surface and Volume Properties

• Accessible surface: 489.383
• Positive charged surface: 455.163
• Negative charged surface: 34.2198
• Volume: 217.25
• Hydrophobic surface: 312.745
• Hydrophilic surface: 176.638

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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