ASINEX-ZINC04207149

MMsINC code: MMs00317745

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: O=C(NC(C)(C)C)CN
• InChI: InChI=1/C6H14N2O/c1-6(2,3)8-5(9)4-7/h4,7H2,1-3H3,(H,8,9)

Potential Energy
Epot(MMFF94)=37.4543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: -0.4361
• SlogP: -0.1402
• Reactive groups: 0

Topological Properties

• Globularity: 0.190805
• Sterimol/B1: 2.23379
• Sterimol/B2: 2.45986
• Sterimol/B3: 4.35441
• Sterimol/B4: 4.73195
• Sterimol/L: 10.6165

Surface and Volume Properties

• Accessible surface: 330.011
• Positive charged surface: 248.289
• Negative charged surface: 81.7221
• Volume: 142.875
• Hydrophobic surface: 178.77
• Hydrophilic surface: 151.241

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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