PUBCHEM-ZINC02572127

MMsINC code: MMs02903078

• Type: Ionized
• Formula: C₈H₂₄N₃+3
• SMILES: [NH+](CCC[NH2+]CCC[NH3+])(C)C
• InChI: InChI=1/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3/p+3

Potential Energy
Epot(MMFF94)=35.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.301 g/mol
• logS: 0.7229
• SlogP: -3.2836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376731
• Sterimol/B1: 2.36298
• Sterimol/B2: 2.43717
• Sterimol/B3: 3.23752
• Sterimol/B4: 4.39792
• Sterimol/L: 15.6436

Surface and Volume Properties

• Accessible surface: 442.864
• Positive charged surface: 436.087
• Negative charged surface: 6.77767
• Volume: 200.375
• Hydrophobic surface: 269.87
• Hydrophilic surface: 172.994

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