PUBCHEM-ZINC02510330

MMsINC code: MMs02890950

• Type: Ionized
• Formula: C₉H₂₃N₃+2
• SMILES: [NH3+]CCNCC[NH+]1CCCCC1
• InChI: InChI=1/C9H21N3/c10-4-5-11-6-9-12-7-2-1-3-8-12/h11H,1-10H2/p+2

Potential Energy
Epot(MMFF94)=35.2302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.304 g/mol
• logS: 0.3479
• SlogP: -2.1133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464891
• Sterimol/B1: 3.0355
• Sterimol/B2: 3.11774
• Sterimol/B3: 3.45286
• Sterimol/B4: 4.24837
• Sterimol/L: 14.8125

Surface and Volume Properties

• Accessible surface: 437.076
• Positive charged surface: 410.164
• Negative charged surface: 26.9116
• Volume: 204.125
• Hydrophobic surface: 312.109
• Hydrophilic surface: 124.967

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