NCID-ZINC01636534

MMsINC code: MMs02279860

• Type: Tautomer
• Formula: C₉H₂₄N₃+3
• SMILES: [NH2+](CCCC[NH3+])CCC[NH+]1CC1
• InChI: InChI=1/C9H21N3/c10-4-1-2-5-11-6-3-7-12-8-9-12/h11H,1-10H2/p+3

Potential Energy
Epot(MMFF94)=45.1713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.312 g/mol
• logS: 0.37229
• SlogP: -3.1395
• Reactive groups: 1

Topological Properties

• Globularity: 0.0318565
• Sterimol/B1: 2.46842
• Sterimol/B2: 2.49696
• Sterimol/B3: 3.43296
• Sterimol/B4: 3.90083
• Sterimol/L: 16.9236

Surface and Volume Properties

• Accessible surface: 475.06
• Positive charged surface: 462.992
• Negative charged surface: 12.0678
• Volume: 209.5
• Hydrophobic surface: 334.474
• Hydrophilic surface: 140.586

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