PUBCHEM-ZINC06910010

MMsINC code: MMs03900059

• 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)=79.5867 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: 0.0850925
• Sterimol/B1: 2.49971
• Sterimol/B2: 2.68017
• Sterimol/B3: 5.70296
• Sterimol/B4: 8.25954
• Sterimol/L: 17.6238

Surface and Volume Properties

• Accessible surface: 629.931
• Positive charged surface: 390.577
• Negative charged surface: 234.746
• Volume: 359.125
• Hydrophobic surface: 472.57
• Hydrophilic surface: 157.361

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