PUBCHEM-ZINC06909955

MMsINC code: MMs03899990

• Type: Neutral
• Formula: C₂₁H₂₆FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C21H26FN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=81.8486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.454 g/mol
• logS: -4.33704
• SlogP: 2.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895212
• Sterimol/B1: 2.32477
• Sterimol/B2: 2.47736
• Sterimol/B3: 5.99723
• Sterimol/B4: 10.3309
• Sterimol/L: 17.5047

Surface and Volume Properties

• Accessible surface: 662.733
• Positive charged surface: 418.868
• Negative charged surface: 238.681
• Volume: 374.625
• Hydrophobic surface: 498.333
• Hydrophilic surface: 164.4

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