NCID-ZINC01568901

MMsINC code: MMs02229617

• Type: Neutral
• Formula: C₉H₂₄N₂+2
• SMILES: [N+](CCCCCC[NH3+])(C)(C)C
• InChI: InChI=1/C9H23N2/c1-11(2,3)9-7-5-4-6-8-10/h4-10H2,1-3H3/q+1/p+1

Potential Energy
Epot(MMFF94)=22.8778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: 0.1679
• SlogP: 0.4949
• Reactive groups: 0

Topological Properties

• Globularity: 0.0695918
• Sterimol/B1: 2.33262
• Sterimol/B2: 2.36615
• Sterimol/B3: 4.04002
• Sterimol/B4: 4.85571
• Sterimol/L: 14.5411

Surface and Volume Properties

• Accessible surface: 430.834
• Positive charged surface: 419.822
• Negative charged surface: 11.0113
• Volume: 203.625
• Hydrophobic surface: 294.963
• Hydrophilic surface: 135.871

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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