ASINEX-ZINC04944141

MMsINC code: MMs00408929

• Type: Neutral
• Formula: C₂₃H₂₂FN₃O₂
• SMILES: Fc1cc(ccc1)C1C2C(=NC(C)=C1C(=O)Nc1ncccc1)CC(CC2=O)C
• InChI: InChI=1/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,25,27,29)/t13-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=80.3755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.446 g/mol
• logS: -4.51978
• SlogP: 4.2868
• Reactive groups: 0

Topological Properties

• Globularity: 0.108179
• Sterimol/B1: 4.05093
• Sterimol/B2: 4.58584
• Sterimol/B3: 4.62852
• Sterimol/B4: 6.82426
• Sterimol/L: 17.3946

Surface and Volume Properties

• Accessible surface: 626.794
• Positive charged surface: 385.236
• Negative charged surface: 241.558
• Volume: 365.25
• Hydrophobic surface: 528.031
• Hydrophilic surface: 98.763

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