COMGENEX-ZINC06690361

MMsINC code: MMs01185701

• Type: Neutral
• Formula: C₂₁H₂₀FN₃O₄
• SMILES: Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
• InChI: InChI=1/C21H20FN3O4/c22-15-4-1-3-13(9-15)20(26)23-11-19-24-17-10-14(21(27)28)6-7-18(17)25(19)12-16-5-2-8-29-16/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,23,26)(H,27,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=57.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.406 g/mol
• logS: -4.40384
• SlogP: 3.5154
• Reactive groups: 0

Topological Properties

• Globularity: 0.150047
• Sterimol/B1: 3.67672
• Sterimol/B2: 4.40022
• Sterimol/B3: 4.74432
• Sterimol/B4: 7.84075
• Sterimol/L: 17.9562

Surface and Volume Properties

• Accessible surface: 655.58
• Positive charged surface: 394.224
• Negative charged surface: 261.356
• Volume: 359.75
• Hydrophobic surface: 488.724
• Hydrophilic surface: 166.856

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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