NCID-ZINC01654135

MMsINC code: MMs02292974

• Type: Tautomer
• Formula: C₆H₁₆N+
• SMILES: [NH3+]C(CCC)(C)C
• InChI: InChI=1/C6H15N/c1-4-5-6(2,3)7/h4-5,7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=9.22202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.95613
• SlogP: 0.807
• Reactive groups: 0

Topological Properties

• Globularity: 0.293968
• Sterimol/B1: 2.94279
• Sterimol/B2: 3.40372
• Sterimol/B3: 3.65259
• Sterimol/B4: 3.65297
• Sterimol/L: 9.42163

Surface and Volume Properties

• Accessible surface: 314.034
• Positive charged surface: 254.339
• Negative charged surface: 59.6951
• Volume: 131.5
• Hydrophobic surface: 203.087
• Hydrophilic surface: 110.947

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