NCID-ZINC01602493

MMsINC code: MMs02255331

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=11.9081 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: 0.242141
• Sterimol/B1: 2.45302
• Sterimol/B2: 2.8641
• Sterimol/B3: 3.0078
• Sterimol/B4: 5.31625
• Sterimol/L: 8.16202

Surface and Volume Properties

• Accessible surface: 293.017
• Positive charged surface: 249.162
• Negative charged surface: 43.8559
• Volume: 121.875
• Hydrophobic surface: 210.442
• Hydrophilic surface: 82.575

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