NCID-ZINC01648992

MMsINC code: MMs02289030

• Type: Neutral
• Formula: C₅H₁₄N+
• SMILES: [NH3+]CC(C)(C)C
• InChI: InChI=1/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=11.8651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.174 g/mol
• logS: -0.19003
• SlogP: 0.2744
• Reactive groups: 0

Topological Properties

• Globularity: 0.527826
• Sterimol/B1: 2.22754
• Sterimol/B2: 2.42686
• Sterimol/B3: 4.05115
• Sterimol/B4: 4.87367
• Sterimol/L: 8.29204

Surface and Volume Properties

• Accessible surface: 279.941
• Positive charged surface: 234.086
• Negative charged surface: 45.8558
• Volume: 116.5
• Hydrophobic surface: 169.424
• Hydrophilic surface: 110.517

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