PUBCHEM-ZINC02020054

MMsINC code: MMs02855584

• Type: Ionized
• Formula: C₈H₂₄N₃+3
• SMILES: [NH2+](CCCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3

Potential Energy
Epot(MMFF94)=20.8231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.301 g/mol
• logS: 0.52589
• SlogP: -2.406
• Reactive groups: 0

Topological Properties

• Globularity: 0.0271791
• Sterimol/B1: 2.21937
• Sterimol/B2: 2.38065
• Sterimol/B3: 2.38365
• Sterimol/B4: 3.04237
• Sterimol/L: 16.7684

Surface and Volume Properties

• Accessible surface: 456.251
• Positive charged surface: 439.973
• Negative charged surface: 16.2779
• Volume: 201.375
• Hydrophobic surface: 254.56
• Hydrophilic surface: 201.691

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