NCID-ZINC01657861

MMsINC code: MMs02295946

• Type: Tautomer
• Formula: C₈H₂₂N₃+3
• SMILES: [NH2+]1CCC[NH2+]CC[NH2+]CCC1
• InChI: InChI=1/C8H19N3/c1-3-9-4-2-6-11-8-7-10-5-1/h9-11H,1-8H2/p+3

Potential Energy
Epot(MMFF94)=89.6173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.285 g/mol
• logS: 0.62943
• SlogP: -3.5296
• Reactive groups: 0

Topological Properties

• Globularity: 0.192918
• Sterimol/B1: 2.56175
• Sterimol/B2: 2.65025
• Sterimol/B3: 3.22752
• Sterimol/B4: 6.09266
• Sterimol/L: 10.1133

Surface and Volume Properties

• Accessible surface: 362.263
• Positive charged surface: 353.905
• Negative charged surface: 8.35784
• Volume: 186.875
• Hydrophobic surface: 232.389
• Hydrophilic surface: 129.874

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: 0