CHEMDIV-ZINC04075206

MMsINC code: MMs00924855

• Type: Neutral
• Formula: C₂₅H₂₆FN₃O₂
• SMILES: Fc1ccccc1NC(=O)C1C(C2=C(N=C1C)CCCC2=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C25H26FN3O2/c1-15-22(25(31)28-19-8-5-4-7-18(19)26)23(16-11-13-17(14-12-16)29(2)3)24-20(27-15)9-6-10-21(24)30/h4-5,7-8,11-14,22-23H,6,9-10H2,1-3H3,(H,28,31)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=113.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.5 g/mol
• logS: -4.87885
• SlogP: 4.7118
• Reactive groups: 1

Topological Properties

• Globularity: 0.126021
• Sterimol/B1: 2.4301
• Sterimol/B2: 3.43054
• Sterimol/B3: 6.66953
• Sterimol/B4: 8.31348
• Sterimol/L: 18.4408

Surface and Volume Properties

• Accessible surface: 688.359
• Positive charged surface: 457.746
• Negative charged surface: 230.613
• Volume: 403.625
• Hydrophobic surface: 633.525
• Hydrophilic surface: 54.834

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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