ASINEX-ZINC00781737

MMsINC code: MMs00161519

• Type: Neutral
• Formula: C₈H₁₆N₂
• SMILES: N1CCN(CC1)CC(C)=C
• InChI: InChI=1/C8H16N2/c1-8(2)7-10-5-3-9-4-6-10/h9H,1,3-7H2,2H3

Potential Energy
Epot(MMFF94)=39.6768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.23 g/mol
• logS: 0.08261
• SlogP: 0.4677
• Reactive groups: 0

Topological Properties

• Globularity: 0.185666
• Sterimol/B1: 2.29209
• Sterimol/B2: 3.10689
• Sterimol/B3: 4.3824
• Sterimol/B4: 4.58788
• Sterimol/L: 10.2165

Surface and Volume Properties

• Accessible surface: 352.305
• Positive charged surface: 290.156
• Negative charged surface: 62.1489
• Volume: 160.875
• Hydrophobic surface: 283.545
• Hydrophilic surface: 68.76

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