NCID-ZINC01684532

MMsINC code: MMs02317923

• Type: Tautomer
• Formula: C₆H₁₁N
• SMILES: N(C(C)C)CC#C
• InChI: InChI=1/C6H11N/c1-4-5-7-6(2)3/h1,6-7H,5H2,2-3H3

Potential Energy
Epot(MMFF94)=-0.558862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.161 g/mol
• logS: -0.93055
• SlogP: 0.617608
• Reactive groups: 0

Topological Properties

• Globularity: 0.135785
• Sterimol/B1: 2.28839
• Sterimol/B2: 2.56759
• Sterimol/B3: 3.45485
• Sterimol/B4: 4.84503
• Sterimol/L: 10.6466

Surface and Volume Properties

• Accessible surface: 315.798
• Positive charged surface: 185.64
• Negative charged surface: 130.158
• Volume: 123.5
• Hydrophobic surface: 227.989
• Hydrophilic surface: 87.809

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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