NCID-ZINC01657861

MMsINC code: MMs02295947

• Type: Ionized
• Formula: C₈H₂₁N₃+2
• SMILES: [NH2+]1CCCNCC[NH2+]CCC1
• InChI: InChI=1/C8H19N3/c1-3-9-4-2-6-11-8-7-10-5-1/h9-11H,1-8H2/p+2

Potential Energy
Epot(MMFF94)=49.0548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: 0.60504
• SlogP: -2.5034
• Reactive groups: 0

Topological Properties

• Globularity: 0.19906
• Sterimol/B1: 2.36176
• Sterimol/B2: 2.87249
• Sterimol/B3: 3.05027
• Sterimol/B4: 6.51349
• Sterimol/L: 9.972

Surface and Volume Properties

• Accessible surface: 361.445
• Positive charged surface: 344.853
• Negative charged surface: 16.5924
• Volume: 185.5
• Hydrophobic surface: 260.799
• Hydrophilic surface: 100.646

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