NCID-ZINC01717213

MMsINC code: MMs02342705

• Type: Ionized
• Formula: C₈H₂₃N₃+2
• SMILES: [NH+](CCNCC[NH+](C)C)(C)C
• InChI: InChI=1/C8H21N3/c1-10(2)7-5-9-6-8-11(3)4/h9H,5-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=46.1761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.293 g/mol
• logS: 0.89552
• SlogP: -3.135
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639785
• Sterimol/B1: 2.22462
• Sterimol/B2: 2.53062
• Sterimol/B3: 3.76748
• Sterimol/B4: 4.3521
• Sterimol/L: 14.4986

Surface and Volume Properties

• Accessible surface: 434.394
• Positive charged surface: 429.902
• Negative charged surface: 4.49253
• Volume: 199.75
• Hydrophobic surface: 298.168
• Hydrophilic surface: 136.226

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