COMGENEX-ZINC06690458

MMsINC code: MMs01185853

• Type: Ionized
• Formula: C₂₂H₂₁FN₃O₃-
• SMILES: Fc1cc(ccc1)C(=O)N1CCCC1c1nc2cc(ccc2n1C(C)C)C(=O)[O-]
• InChI: InChI=1/C22H22FN3O3/c1-13(2)26-18-9-8-15(22(28)29)12-17(18)24-20(26)19-7-4-10-25(19)21(27)14-5-3-6-16(23)11-14/h3,5-6,8-9,11-13,19H,4,7,10H2,1-2H3,(H,28,29)/p-1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=63.9134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.426 g/mol
• logS: -5.07008
• SlogP: 3.2881
• Reactive groups: 0

Topological Properties

• Globularity: 0.275849
• Sterimol/B1: 2.48981
• Sterimol/B2: 4.01399
• Sterimol/B3: 5.84331
• Sterimol/B4: 9.49711
• Sterimol/L: 15.7989

Surface and Volume Properties

• Accessible surface: 626.81
• Positive charged surface: 353.722
• Negative charged surface: 273.088
• Volume: 368.5
• Hydrophobic surface: 478.327
• Hydrophilic surface: 148.483

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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