PUBCHEM-ZINC06910730

MMsINC code: MMs03900607

• 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)=80.3344 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: 0.106635
• Sterimol/B1: 2.30418
• Sterimol/B2: 4.15607
• Sterimol/B3: 5.1673
• Sterimol/B4: 9.30872
• Sterimol/L: 17.6622

Surface and Volume Properties

• Accessible surface: 647.658
• Positive charged surface: 404.849
• Negative charged surface: 237.219
• Volume: 377
• Hydrophobic surface: 492.778
• Hydrophilic surface: 154.88

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