ASINEX-ZINC01378179

MMsINC code: MMs00251570

• Type: Neutral
• Formula: C₂₃H₂₄FN₃O₃
• SMILES: Fc1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)CC1OCCC1
• InChI: InChI=1/C23H24FN3O3/c1-15-6-4-7-16-12-17(22(28)26-21(15)16)13-27(14-18-8-5-11-30-18)23(29)25-20-10-3-2-9-19(20)24/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,25,29)(H,26,28)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=74.2678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.461 g/mol
• logS: -5.10691
• SlogP: 4.18272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963405
• Sterimol/B1: 2.92254
• Sterimol/B2: 4.76521
• Sterimol/B3: 5.34793
• Sterimol/B4: 8.31128
• Sterimol/L: 15.6397

Surface and Volume Properties

• Accessible surface: 675.191
• Positive charged surface: 433.795
• Negative charged surface: 241.397
• Volume: 385.5
• Hydrophobic surface: 606.173
• Hydrophilic surface: 69.018

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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