CHEMBLOCK-ZINC01438382

MMsINC code: MMs00525646

• Type: Tautomer
• Formula: C₂₄H₁₉FN₂O₄
• SMILES: Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=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/h2-13,21,28H,14H2,1H3/b22-20+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=116.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.424 g/mol
• logS: -4.71772
• SlogP: 4.2131
• Reactive groups: 1

Topological Properties

• Globularity: 0.25085
• Sterimol/B1: 2.52083
• Sterimol/B2: 3.04211
• Sterimol/B3: 7.34068
• Sterimol/B4: 8.71033
• Sterimol/L: 15.6302

Surface and Volume Properties

• Accessible surface: 644.199
• Positive charged surface: 397.875
• Negative charged surface: 246.324
• Volume: 382
• Hydrophobic surface: 544.54
• Hydrophilic surface: 99.659

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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