NCID-ZINC01605740

MMsINC code: MMs02257915

• Type: Neutral
• Formula: C₂₄H₂₅FN₄O₃
• SMILES: Fc1cc2c([nH]cc2CC(N)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)cc1
• InChI: InChI=1/C24H25FN4O3/c1-2-32-24(31)22(10-15-13-27-20-6-4-3-5-17(15)20)29-23(30)19(26)9-14-12-28-21-8-7-16(25)11-18(14)21/h3-8,11-13,19,22,27-28H,2,9-10,26H2,1H3,(H,29,30)/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=93.1579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.487 g/mol
• logS: -4.72337
• SlogP: 2.94864
• Reactive groups: 0

Topological Properties

• Globularity: 0.110605
• Sterimol/B1: 2.50489
• Sterimol/B2: 4.44433
• Sterimol/B3: 4.58777
• Sterimol/B4: 10.9153
• Sterimol/L: 17.9926

Surface and Volume Properties

• Accessible surface: 723.098
• Positive charged surface: 426.095
• Negative charged surface: 290.263
• Volume: 413.125
• Hydrophobic surface: 522.091
• Hydrophilic surface: 201.007

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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