ASINEX-ZINC04802965

MMsINC code: MMs00371738

• Type: Neutral
• Formula: C₂₄H₂₄FN₃O₂
• SMILES: Fc1ccc(cc1)C1C2C(=NC(=C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
• InChI: InChI=1/C24H24FN3O2/c1-13-4-9-20(26-12-13)28-24(30)21-15(3)27-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(25)8-6-16/h4-9,12,14,21-23H,3,10-11H2,1-2H3,(H,26,28,30)/t14-,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=89.7653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.473 g/mol
• logS: -4.41019
• SlogP: 4.45112
• Reactive groups: 1

Topological Properties

• Globularity: 0.203188
• Sterimol/B1: 2.82028
• Sterimol/B2: 3.07164
• Sterimol/B3: 7.05971
• Sterimol/B4: 8.59416
• Sterimol/L: 16.2765

Surface and Volume Properties

• Accessible surface: 648.418
• Positive charged surface: 403.275
• Negative charged surface: 245.143
• Volume: 384.625
• Hydrophobic surface: 532.374
• Hydrophilic surface: 116.044

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