PUBCHEM-ZINC06910746

MMsINC code: MMs03900624

• Type: Neutral
• Formula: C₂₁H₂₆FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C21H26FN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/t12-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=97.7034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.454 g/mol
• logS: -4.02359
• SlogP: 2.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.117837
• Sterimol/B1: 2.92355
• Sterimol/B2: 3.69847
• Sterimol/B3: 5.99783
• Sterimol/B4: 6.09449
• Sterimol/L: 17.6594

Surface and Volume Properties

• Accessible surface: 626.737
• Positive charged surface: 388.241
• Negative charged surface: 233.29
• Volume: 374.375
• Hydrophobic surface: 478.652
• Hydrophilic surface: 148.085

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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