PUBCHEM-ZINC06869113

MMsINC code: MMs03883377

• Type: Ionized
• Formula: C₉H₁₅N₂+
• SMILES: [NH2+](Cc1ncccc1)CCC
• InChI: InChI=1/C9H14N2/c1-2-6-10-8-9-5-3-4-7-11-9/h3-5,7,10H,2,6,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=14.7863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -0.52475
• SlogP: 0.8214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331772
• Sterimol/B1: 2.55945
• Sterimol/B2: 2.93303
• Sterimol/B3: 3.92319
• Sterimol/B4: 3.94803
• Sterimol/L: 13.1849

Surface and Volume Properties

• Accessible surface: 393.247
• Positive charged surface: 304.421
• Negative charged surface: 88.8262
• Volume: 173
• Hydrophobic surface: 335.514
• Hydrophilic surface: 57.733

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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