NCID-ZINC01607353

MMsINC code: MMs02259162

• Type: Tautomer
• Formula: C₉H₁₇N
• SMILES: N(CC(C)=C)(CC(C)=C)C
• InChI: InChI=1/C9H17N/c1-8(2)6-10(5)7-9(3)4/h1,3,6-7H2,2,4-5H3

Potential Energy
Epot(MMFF94)=26.5293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.242 g/mol
• logS: -0.51479
• SlogP: 2.0704
• Reactive groups: 0

Topological Properties

• Globularity: 0.141207
• Sterimol/B1: 2.23964
• Sterimol/B2: 2.58256
• Sterimol/B3: 3.48032
• Sterimol/B4: 5.332
• Sterimol/L: 10.98

Surface and Volume Properties

• Accessible surface: 373.709
• Positive charged surface: 264.253
• Negative charged surface: 109.457
• Volume: 174.625
• Hydrophobic surface: 296.822
• Hydrophilic surface: 76.887

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