AURORAFEINCHEMIE-ZINC02218883

MMsINC code: MMs00452110

• Type: Neutral
• Formula: C₂₁H₂₃FN₄O₄
• SMILES: Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C3CCCCC3)C2=O)CC(=O)N)cc1
• InChI: InChI=1/C21H23FN4O4/c22-10-6-7-13-12(8-10)21(20(30)24-13)17-16(14(25-21)9-15(23)27)18(28)26(19(17)29)11-4-2-1-3-5-11/h6-8,11,14,16-17,25H,1-5,9H2,(H2,23,27)(H,24,30)/t14-,16-,17+,21-/m1/s1

Potential Energy
Epot(MMFF94)=85.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.437 g/mol
• logS: -3.66744
• SlogP: 1.0657
• Reactive groups: 0

Topological Properties

• Globularity: 0.101771
• Sterimol/B1: 2.56069
• Sterimol/B2: 3.49421
• Sterimol/B3: 4.11834
• Sterimol/B4: 11.5888
• Sterimol/L: 13.9511

Surface and Volume Properties

• Accessible surface: 595.446
• Positive charged surface: 388.613
• Negative charged surface: 206.833
• Volume: 358.125
• Hydrophobic surface: 384.87
• Hydrophilic surface: 210.576

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1