NCID-ZINC01603037

MMsINC code: MMs02255797

• Type: Tautomer
• Formula: C₆H₁₁N
• SMILES: N(CC=C=C)(C)C
• InChI: InChI=1/C6H11N/c1-4-5-6-7(2)3/h5H,1,6H2,2-3H3

Potential Energy
Epot(MMFF94)=10.8741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.161 g/mol
• logS: -0.18506
• SlogP: 0.8891
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946707
• Sterimol/B1: 2.25747
• Sterimol/B2: 2.557
• Sterimol/B3: 3.25753
• Sterimol/B4: 4.84006
• Sterimol/L: 10.1342

Surface and Volume Properties

• Accessible surface: 308.208
• Positive charged surface: 230.452
• Negative charged surface: 77.7562
• Volume: 124
• Hydrophobic surface: 244.21
• Hydrophilic surface: 63.998

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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