NCID-ZINC01675027

MMsINC code: MMs02310399

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: O=C(N)CN(CC)CC
• InChI: InChI=1/C6H14N2O/c1-3-8(4-2)5-6(7)9/h3-5H2,1-2H3,(H2,7,9)

Potential Energy
Epot(MMFF94)=29.5167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: -0.42141
• SlogP: -0.1865
• Reactive groups: 0

Topological Properties

• Globularity: 0.159096
• Sterimol/B1: 2.17352
• Sterimol/B2: 2.6384
• Sterimol/B3: 3.40218
• Sterimol/B4: 6.61132
• Sterimol/L: 9.55122

Surface and Volume Properties

• Accessible surface: 333.686
• Positive charged surface: 252.857
• Negative charged surface: 80.8294
• Volume: 143.25
• Hydrophobic surface: 185.317
• Hydrophilic surface: 148.369

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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