IFLAB-ZINC05250868

MMsINC code: MMs02082529

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃
• SMILES: O(C)c1ccc(cc1NC(=O)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1/C19H22N2O3/c1-14-10-11-17(24-2)16(13-14)21-19(23)18(22)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,22)(H,21,23)

Potential Energy
Epot(MMFF94)=91.0157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.396 g/mol
• logS: -4.31498
• SlogP: 2.69109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276621
• Sterimol/B1: 1.969
• Sterimol/B2: 3.46783
• Sterimol/B3: 4.00994
• Sterimol/B4: 8.79904
• Sterimol/L: 19.0791

Surface and Volume Properties

• Accessible surface: 630.336
• Positive charged surface: 424.411
• Negative charged surface: 205.925
• Volume: 329.125
• Hydrophobic surface: 532.235
• Hydrophilic surface: 98.101

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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