IFLAB-ZINC04062526

MMsINC code: MMs02011275

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₂
• SMILES: O=C(C(=O)NC1CCCCC1C)c1c2c(n(C)c1C)cccc2
• InChI: InChI=1/C19H24N2O2/c1-12-8-4-6-10-15(12)20-19(23)18(22)17-13(2)21(3)16-11-7-5-9-14(16)17/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,20,23)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=72.4804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.413 g/mol
• logS: -4.03257
• SlogP: 3.72352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550781
• Sterimol/B1: 2.14207
• Sterimol/B2: 3.30889
• Sterimol/B3: 4.11473
• Sterimol/B4: 8.42872
• Sterimol/L: 14.9413

Surface and Volume Properties

• Accessible surface: 572.408
• Positive charged surface: 372.501
• Negative charged surface: 195.971
• Volume: 319.625
• Hydrophobic surface: 500.322
• Hydrophilic surface: 72.086

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1