NCID-ZINC01727828

MMsINC code: MMs02351349

• Type: Neutral
• Formula: C₅H₁₂N+
• SMILES: [NH2+](CC=C)CC
• InChI: InChI=1/C5H11N/c1-3-5-6-4-2/h3,6H,1,4-5H2,2H3/p+1

Potential Energy
Epot(MMFF94)=-3.46829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.15653
• SlogP: -0.2443
• Reactive groups: 0

Topological Properties

• Globularity: 0.124295
• Sterimol/B1: 2.21244
• Sterimol/B2: 2.79022
• Sterimol/B3: 3.099
• Sterimol/B4: 3.35243
• Sterimol/L: 10.6056

Surface and Volume Properties

• Accessible surface: 298.291
• Positive charged surface: 226.638
• Negative charged surface: 71.6532
• Volume: 112.375
• Hydrophobic surface: 187.63
• Hydrophilic surface: 110.661

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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