CHEMBLOCK-ZINC01438382

MMsINC code: MMs00525642

• Type: Neutral
• Formula: C₂₄H₁₉FN₂O₄
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccc1OC
• InChI: InChI=1/C24H19FN2O4/c1-31-19-7-3-2-6-18(19)21-20(22(28)16-8-10-17(25)11-9-16)23(29)24(30)27(21)14-15-5-4-12-26-13-15/h2-13,20-21H,14H2,1H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=94.7618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.424 g/mol
• logS: -4.61606
• SlogP: 3.7429
• Reactive groups: 0

Topological Properties

• Globularity: 0.259443
• Sterimol/B1: 2.27149
• Sterimol/B2: 4.4619
• Sterimol/B3: 7.28939
• Sterimol/B4: 7.82629
• Sterimol/L: 15.3799

Surface and Volume Properties

• Accessible surface: 652.491
• Positive charged surface: 378.261
• Negative charged surface: 274.23
• Volume: 381.625
• Hydrophobic surface: 544.073
• Hydrophilic surface: 108.418

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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