PUBCHEM-ZINC05688809

MMsINC code: MMs03349207

• Type: Ionized
• Formula: C₉H₂₆N₃+3
• SMILES: [NH+](CCC[NH+](C)C)(CCC[NH3+])C
• InChI: InChI=1/C9H23N3/c1-11(2)7-5-9-12(3)8-4-6-10/h4-10H2,1-3H3/p+3

Potential Energy
Epot(MMFF94)=43.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.328 g/mol
• logS: 0.59195
• SlogP: -3.3323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716815
• Sterimol/B1: 2.30777
• Sterimol/B2: 3.27585
• Sterimol/B3: 4.10638
• Sterimol/B4: 4.3092
• Sterimol/L: 15.5872

Surface and Volume Properties

• Accessible surface: 465.471
• Positive charged surface: 460.093
• Negative charged surface: 5.37866
• Volume: 219.875
• Hydrophobic surface: 287.046
• Hydrophilic surface: 178.425

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