NCID-ZINC01620993

MMsINC code: MMs02268960

• Type: Ionized
• Formula: C₈H₂₁N₃+2
• SMILES: [NH2+]1CCC(CC1)C[NH2+]CCN
• InChI: InChI=1/C8H19N3/c9-3-6-11-7-8-1-4-10-5-2-8/h8,10-11H,1-7,9H2/p+2

Potential Energy
Epot(MMFF94)=30.5952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: 0.60429
• SlogP: -2.5181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598279
• Sterimol/B1: 2.43135
• Sterimol/B2: 2.85575
• Sterimol/B3: 3.03496
• Sterimol/B4: 5.22999
• Sterimol/L: 13.3141

Surface and Volume Properties

• Accessible surface: 400.485
• Positive charged surface: 376.847
• Negative charged surface: 23.6372
• Volume: 184.625
• Hydrophobic surface: 248.361
• Hydrophilic surface: 152.124

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