ASINEX-ZINC04226754

MMsINC code: MMs00319281

• Type: Ionized
• Formula: C₉H₂₃N₃+2
• SMILES: [NH3+]CCCC[NH+]1CCN(CC1)C
• InChI: InChI=1/C9H21N3/c1-11-6-8-12(9-7-11)5-3-2-4-10/h2-10H2,1H3/p+2

Potential Energy
Epot(MMFF94)=50.9552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.304 g/mol
• logS: 0.41872
• SlogP: -2.1612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499641
• Sterimol/B1: 2.8675
• Sterimol/B2: 3.13051
• Sterimol/B3: 3.32169
• Sterimol/B4: 4.32902
• Sterimol/L: 14.7545

Surface and Volume Properties

• Accessible surface: 431.425
• Positive charged surface: 420.3
• Negative charged surface: 11.1248
• Volume: 205.125
• Hydrophobic surface: 323.892
• Hydrophilic surface: 107.533

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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