NCID-ZINC01653396

MMsINC code: MMs02292429

• Type: Ionized
• Formula: C₆H₁₉N₃O+2
• SMILES: O(NCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2/p+2

Potential Energy
Epot(MMFF94)=2.03841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.238 g/mol
• logS: 0.83205
• SlogP: -2.2284
• Reactive groups: 1

Topological Properties

• Globularity: 0.0434924
• Sterimol/B1: 2.68427
• Sterimol/B2: 2.85749
• Sterimol/B3: 3.18245
• Sterimol/B4: 3.52724
• Sterimol/L: 14.6699

Surface and Volume Properties

• Accessible surface: 409.394
• Positive charged surface: 387.519
• Negative charged surface: 21.8751
• Volume: 167.625
• Hydrophobic surface: 221.644
• Hydrophilic surface: 187.75

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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