NCID-ZINC01713198

MMsINC code: MMs02339752

• Type: Neutral
• Formula: C₅H₁₂N+
• SMILES: [NH3+]CC=C(C)C
• InChI: InChI=1/C5H11N/c1-5(2)3-4-6/h3H,4,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-3.1367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.41454
• SlogP: 0.1945
• Reactive groups: 0

Topological Properties

• Globularity: 0.15026
• Sterimol/B1: 2.4764
• Sterimol/B2: 2.57417
• Sterimol/B3: 2.96524
• Sterimol/B4: 4.20283
• Sterimol/L: 9.04996

Surface and Volume Properties

• Accessible surface: 287.84
• Positive charged surface: 231.281
• Negative charged surface: 56.5587
• Volume: 111.25
• Hydrophobic surface: 192.258
• Hydrophilic surface: 95.582

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