ASINEX-ZINC04226754

MMsINC code: MMs00319280

• Type: Tautomer
• Formula: C₉H₂₄N₃+3
• SMILES: [NH3+]CCCC[NH+]1CC[NH+](CC1)C
• InChI: InChI=1/C9H21N3/c1-11-6-8-12(9-7-11)5-3-2-4-10/h2-10H2,1H3/p+3

Potential Energy
Epot(MMFF94)=85.5963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.312 g/mol
• logS: 0.44311
• SlogP: -3.5783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515036
• Sterimol/B1: 2.77971
• Sterimol/B2: 3.16434
• Sterimol/B3: 3.3076
• Sterimol/B4: 4.31372
• Sterimol/L: 14.8107

Surface and Volume Properties

• Accessible surface: 435.315
• Positive charged surface: 428.16
• Negative charged surface: 7.15441
• Volume: 209.25
• Hydrophobic surface: 285.974
• Hydrophilic surface: 149.341

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