PUBCHEM-ZINC02389844

MMsINC code: MMs02886947

• Type: Ionized
• Formula: C₅H₁₇N₃+2
• SMILES: [NH2+](CCNCC[NH3+])C
• InChI: InChI=1/C5H15N3/c1-7-4-5-8-3-2-6/h7-8H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=31.8949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.212 g/mol
• logS: 1.233
• SlogP: -2.9889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468227
• Sterimol/B1: 2.46223
• Sterimol/B2: 2.62016
• Sterimol/B3: 2.70168
• Sterimol/B4: 2.86527
• Sterimol/L: 13.095

Surface and Volume Properties

• Accessible surface: 362.76
• Positive charged surface: 356.7
• Negative charged surface: 6.06009
• Volume: 144.625
• Hydrophobic surface: 196.166
• Hydrophilic surface: 166.594

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