SIAL-ZINC02564829

MMsINC code: MMs03914549

• Type: Ionized
• Formula: C₈H₂₄N₃+3
• SMILES: [NH2+](CCC[NH2+]C)CCC[NH2+]C
• InChI: InChI=1/C8H21N3/c1-9-5-3-7-11-8-4-6-10-2/h9-11H,3-8H2,1-2H3/p+3

Potential Energy
Epot(MMFF94)=31.1875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.301 g/mol
• logS: 0.77827
• SlogP: -3.2836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0273814
• Sterimol/B1: 2.38942
• Sterimol/B2: 2.39216
• Sterimol/B3: 2.43321
• Sterimol/B4: 2.74065
• Sterimol/L: 17.0474

Surface and Volume Properties

• Accessible surface: 457.089
• Positive charged surface: 449.551
• Negative charged surface: 7.53815
• Volume: 203.625
• Hydrophobic surface: 295.187
• Hydrophilic surface: 161.902

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