NCID-ZINC01602494

MMsINC code: MMs02255333

• Type: Tautomer
• Formula: C₆H₁₄N+
• SMILES: [NH3+]C1CCCC1C
• InChI: InChI=1/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=11.9065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.185 g/mol
• logS: -0.4152
• SlogP: 0.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.242097
• Sterimol/B1: 2.45333
• Sterimol/B2: 2.86517
• Sterimol/B3: 3.00693
• Sterimol/B4: 5.314
• Sterimol/L: 8.16873

Surface and Volume Properties

• Accessible surface: 293.028
• Positive charged surface: 251.045
• Negative charged surface: 41.9835
• Volume: 122
• Hydrophobic surface: 211.472
• Hydrophilic surface: 81.556

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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