CHEMBRIDGE-ZINC02983212

MMsINC code: MMs00744983

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C(C)C
• InChI: InChI=1/C21H24N2O4/c1-14(2)18(21(26)27)23-20(25)17(13-15-9-5-3-6-10-15)22-19(24)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=102.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.433 g/mol
• logS: -4.25954
• SlogP: 2.25307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0951344
• Sterimol/B1: 2.50051
• Sterimol/B2: 3.94466
• Sterimol/B3: 5.25045
• Sterimol/B4: 8.27825
• Sterimol/L: 16.2415

Surface and Volume Properties

• Accessible surface: 620.318
• Positive charged surface: 364.92
• Negative charged surface: 255.398
• Volume: 358
• Hydrophobic surface: 453.116
• Hydrophilic surface: 167.202

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