PUBCHEM-ZINC06037601

MMsINC code: MMs03507658

• Type: Ionized
• Formula: C₅H₁₂N+
• SMILES: [NH2+]1CC(CC1)C
• InChI: InChI=1/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=9.09282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.08724
• SlogP: -0.4104
• Reactive groups: 0

Topological Properties

• Globularity: 0.22121
• Sterimol/B1: 2.69181
• Sterimol/B2: 3.02725
• Sterimol/B3: 3.54247
• Sterimol/B4: 3.62652
• Sterimol/L: 7.87969

Surface and Volume Properties

• Accessible surface: 270.896
• Positive charged surface: 243.745
• Negative charged surface: 27.151
• Volume: 105.375
• Hydrophobic surface: 188.488
• Hydrophilic surface: 82.408

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1