ASINEX-ZINC04944150

MMsINC code: MMs00408975

• Type: Neutral
• Formula: C₂₄H₂₄FN₃O₂
• SMILES: Fc1cc(ccc1)C1C2C(=NC(C)=C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
• InChI: InChI=1/C24H24FN3O2/c1-13-7-8-20(26-12-13)28-24(30)21-15(3)27-18-9-14(2)10-19(29)23(18)22(21)16-5-4-6-17(25)11-16/h4-8,11-12,14,22-23H,9-10H2,1-3H3,(H,26,28,30)/t14-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=95.2982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.473 g/mol
• logS: -4.68025
• SlogP: 4.59522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966186
• Sterimol/B1: 3.53247
• Sterimol/B2: 4.43755
• Sterimol/B3: 5.7828
• Sterimol/B4: 6.84486
• Sterimol/L: 18.1564

Surface and Volume Properties

• Accessible surface: 650.004
• Positive charged surface: 417.504
• Negative charged surface: 232.501
• Volume: 388
• Hydrophobic surface: 558.518
• Hydrophilic surface: 91.486

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