NCID-ZINC01636535

MMsINC code: MMs02279862

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

Potential Energy
Epot(MMFF94)=45.9398 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: 0.0320269
• Sterimol/B1: 2.44718
• Sterimol/B2: 2.48258
• Sterimol/B3: 3.4744
• Sterimol/B4: 3.6391
• Sterimol/L: 16.9569

Surface and Volume Properties

• Accessible surface: 472.818
• Positive charged surface: 461.486
• Negative charged surface: 11.3321
• Volume: 211.375
• Hydrophobic surface: 336.098
• Hydrophilic surface: 136.72

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