CHEMDIV-ZINC06727261

MMsINC code: MMs01002449

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C)CC(C)C
• InChI: InChI=1/C23H28N2O4/c1-15(2)13-20(23(28)29)25-22(27)19(14-17-11-9-16(3)10-12-17)24-21(26)18-7-5-4-6-8-18/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=94.8676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.487 g/mol
• logS: -5.56213
• SlogP: 2.95159
• Reactive groups: 0

Topological Properties

• Globularity: 0.152498
• Sterimol/B1: 2.35241
• Sterimol/B2: 3.60632
• Sterimol/B3: 6.23209
• Sterimol/B4: 10.7921
• Sterimol/L: 15.6739

Surface and Volume Properties

• Accessible surface: 703.989
• Positive charged surface: 416.696
• Negative charged surface: 287.294
• Volume: 396.5
• Hydrophobic surface: 531.27
• Hydrophilic surface: 172.719

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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