NCID-ZINC01746175

MMsINC code: MMs02360775

• Type: Neutral
• Formula: C₉H₁₅N₂+
• SMILES: [NH3+]CCCNc1ccccc1
• InChI: InChI=1/C9H14N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2/p+1

Potential Energy
Epot(MMFF94)=23.0274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -1.05008
• SlogP: 0.7305
• Reactive groups: 0

Topological Properties

• Globularity: 0.0221696
• Sterimol/B1: 2.37867
• Sterimol/B2: 2.37962
• Sterimol/B3: 3.5464
• Sterimol/B4: 4.14497
• Sterimol/L: 13.6191

Surface and Volume Properties

• Accessible surface: 391.408
• Positive charged surface: 295.747
• Negative charged surface: 95.6611
• Volume: 171.5
• Hydrophobic surface: 291.615
• Hydrophilic surface: 99.793

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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