ASINEX-ZINC04944148

MMsINC code: MMs00408964

• Type: Neutral
• Formula: C₂₄H₂₄FN₃O₂
• SMILES: Fc1cc(ccc1)C1C2C(N=C(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/h4-9,11-12,14,21-23H,10H2,1-3H3,(H,26,28,30)/t14-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=85.1717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.473 g/mol
• logS: -4.22537
• SlogP: 4.45112
• Reactive groups: 0

Topological Properties

• Globularity: 0.125812
• Sterimol/B1: 2.60087
• Sterimol/B2: 4.39463
• Sterimol/B3: 5.52172
• Sterimol/B4: 7.80653
• Sterimol/L: 17.6674

Surface and Volume Properties

• Accessible surface: 655.204
• Positive charged surface: 408.562
• Negative charged surface: 246.641
• Volume: 386.25
• Hydrophobic surface: 543.694
• Hydrophilic surface: 111.51

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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