CHEMDIV-ZINC03970312

MMsINC code: MMs00921988

• Type: Neutral
• Formula: C₂₂H₂₀FN₃O₂
• SMILES: Fc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CCCC2=O
• InChI: InChI=1/C22H20FN3O2/c1-13-19(22(28)26-18-7-2-3-12-24-18)20(14-8-10-15(23)11-9-14)21-16(25-13)5-4-6-17(21)27/h2-3,5,7-12,19-21H,4,6H2,1H3,(H,24,26,28)/t19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=97.4738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.419 g/mol
• logS: -3.54968
• SlogP: 3.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.194126
• Sterimol/B1: 2.39115
• Sterimol/B2: 3.10703
• Sterimol/B3: 6.68243
• Sterimol/B4: 7.44985
• Sterimol/L: 15.9728

Surface and Volume Properties

• Accessible surface: 598.09
• Positive charged surface: 357.719
• Negative charged surface: 240.371
• Volume: 348.75
• Hydrophobic surface: 493.49
• Hydrophilic surface: 104.6

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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