ENAMINE-ZINC03498712

MMsINC code: MMs01475512

• Type: Neutral
• Formula: C₂₂H₂₁FN₄O₃
• SMILES: Fc1ccc(cc1)C(NC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C22H21FN4O3/c1-13(14-6-8-16(23)9-7-14)25-20(28)12-27-21(29)19(26-22(27)30)10-15-11-24-18-5-3-2-4-17(15)18/h2-9,11,13,19,24H,10,12H2,1H3,(H,25,28)(H,26,30)/t13-,19-/m0/s1

Potential Energy
Epot(MMFF94)=43.9825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.433 g/mol
• logS: -4.71642
• SlogP: 2.74277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603474
• Sterimol/B1: 2.72356
• Sterimol/B2: 4.20429
• Sterimol/B3: 4.34484
• Sterimol/B4: 6.89646
• Sterimol/L: 20.557

Surface and Volume Properties

• Accessible surface: 671.385
• Positive charged surface: 375.839
• Negative charged surface: 292.282
• Volume: 373
• Hydrophobic surface: 483.182
• Hydrophilic surface: 188.203

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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