PUBCHEM-ZINC05112984

MMsINC code: MMs03201397

• Type: Ionized
• Formula: C₇H₂₂N₃+3
• SMILES: [NH3+]C(CCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C7H19N3/c8-5-1-3-7(10)4-2-6-9/h7H,1-6,8-10H2/p+3

Potential Energy
Epot(MMFF94)=30.1566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: 0.60147
• SlogP: -2.3589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541042
• Sterimol/B1: 2.57985
• Sterimol/B2: 3.16685
• Sterimol/B3: 3.38687
• Sterimol/B4: 3.53482
• Sterimol/L: 14.2613

Surface and Volume Properties

• Accessible surface: 410.863
• Positive charged surface: 397.445
• Negative charged surface: 13.4179
• Volume: 179.625
• Hydrophobic surface: 193.851
• Hydrophilic surface: 217.012

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