ASINEX-ZINC05063930

MMsINC code: MMs00441220

• Type: Neutral
• Formula: C₇H₁₄N₂O
• SMILES: O=C(NC1CCNCC1)C
• InChI: InChI=1/C7H14N2O/c1-6(10)9-7-2-4-8-5-3-7/h7-8H,2-5H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=-1.7579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.202 g/mol
• logS: -0.08979
• SlogP: -0.1255
• Reactive groups: 0

Topological Properties

• Globularity: 0.118043
• Sterimol/B1: 2.85715
• Sterimol/B2: 3.17165
• Sterimol/B3: 3.64783
• Sterimol/B4: 3.79251
• Sterimol/L: 10.7361

Surface and Volume Properties

• Accessible surface: 341.629
• Positive charged surface: 268.713
• Negative charged surface: 72.9163
• Volume: 150.625
• Hydrophobic surface: 262.417
• Hydrophilic surface: 79.212

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