PUBCHEM-ZINC06910045

MMsINC code: MMs03900100

• Type: Neutral
• Formula: C₂₀H₂₄FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C20H24FN3O4/c1-11(2)17(19(26)24-8-4-5-15(24)20(27)28)22-18(25)16-10-12-9-13(21)6-7-14(12)23(16)3/h6-7,9-11,15,17H,4-5,8H2,1-3H3,(H,22,25)(H,27,28)/t15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=82.4921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.427 g/mol
• logS: -3.50837
• SlogP: 2.5066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896546
• Sterimol/B1: 2.1532
• Sterimol/B2: 2.49724
• Sterimol/B3: 5.91433
• Sterimol/B4: 7.3902
• Sterimol/L: 17.319

Surface and Volume Properties

• Accessible surface: 628.181
• Positive charged surface: 395.391
• Negative charged surface: 227.111
• Volume: 358.875
• Hydrophobic surface: 471.464
• Hydrophilic surface: 156.717

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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