PUBCHEM-ZINC01530408

MMsINC code: MMs02813321

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

Potential Energy
Epot(MMFF94)=21.9111 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: 0.0270527
• Sterimol/B1: 2.27122
• Sterimol/B2: 2.38435
• Sterimol/B3: 2.38672
• Sterimol/B4: 3.05508
• Sterimol/L: 16.747

Surface and Volume Properties

• Accessible surface: 452.95
• Positive charged surface: 435.532
• Negative charged surface: 17.4184
• Volume: 198.375
• Hydrophobic surface: 253.963
• Hydrophilic surface: 198.987

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