NIH-ZINC02856704

MMsINC code: MMs02524465

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄
• SMILES: o1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCCCOCC
• InChI: InChI=1/C19H24N2O4/c1-2-24-12-7-11-20-18(22)16(14-15-8-4-3-5-9-15)21-19(23)17-10-6-13-25-17/h3-6,8-10,13,16H,2,7,11-12,14H2,1H3,(H,20,22)(H,21,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=69.4546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.411 g/mol
• logS: -3.95614
• SlogP: 2.16347
• Reactive groups: 0

Topological Properties

• Globularity: 0.030953
• Sterimol/B1: 3.28516
• Sterimol/B2: 3.3302
• Sterimol/B3: 6.19143
• Sterimol/B4: 6.67526
• Sterimol/L: 18.6506

Surface and Volume Properties

• Accessible surface: 665.483
• Positive charged surface: 430.259
• Negative charged surface: 235.224
• Volume: 342.375
• Hydrophobic surface: 563.74
• Hydrophilic surface: 101.743

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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