PUBCHEM-ZINC04450720

MMsINC code: MMs03121421

• Type: Neutral
• Formula: C₂₈H₂₄FN₃O₄
• SMILES: Fc1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(O)=O)C2c2cccnc2)cccc3)C1
• InChI: InChI=1/C28H24FN3O4/c29-20-9-7-17(8-10-20)19-14-22-27(24(33)15-19)28(18-4-3-13-30-16-18)32(25(34)11-12-26(35)36)23-6-2-1-5-21(23)31-22/h1-10,13,16,19,28,31H,11-12,14-15H2,(H,35,36)/t19-,28+/m0/s1

Potential Energy
Epot(MMFF94)=136.866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.515 g/mol
• logS: -4.51962
• SlogP: 5.0816
• Reactive groups: 1

Topological Properties

• Globularity: 0.18436
• Sterimol/B1: 2.51877
• Sterimol/B2: 6.18643
• Sterimol/B3: 6.43012
• Sterimol/B4: 8.33253
• Sterimol/L: 18.9915

Surface and Volume Properties

• Accessible surface: 720.451
• Positive charged surface: 440.491
• Negative charged surface: 279.96
• Volume: 442.25
• Hydrophobic surface: 538.867
• Hydrophilic surface: 181.584

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0