PUBCHEM-ZINC01850919

MMsINC code: MMs02825686

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

Potential Energy
Epot(MMFF94)=7.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.174 g/mol
• logS: 0.00698
• SlogP: -0.4591
• Reactive groups: 0

Topological Properties

• Globularity: 0.138184
• Sterimol/B1: 2.72678
• Sterimol/B2: 3.03532
• Sterimol/B3: 3.28591
• Sterimol/B4: 3.75259
• Sterimol/L: 9.60317

Surface and Volume Properties

• Accessible surface: 294.19
• Positive charged surface: 267.357
• Negative charged surface: 26.8335
• Volume: 118
• Hydrophobic surface: 214.358
• Hydrophilic surface: 79.832

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