CHEMBLOCK-ZINC04593447

MMsINC code: MMs00559949

• Type: Ionized
• Formula: C₂₂H₂₀N₃O₄-
• SMILES: O=C(N\C(=C/c1ccccc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C
• InChI: InChI=1/C22H21N3O4/c1-14(26)24-19(11-15-7-3-2-4-8-15)21(27)25-20(22(28)29)12-16-13-23-18-10-6-5-9-17(16)18/h2-11,13,20,23H,12H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-11+/t20-/m1/s1

Potential Energy
Epot(MMFF94)=81.1595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.419 g/mol
• logS: -4.65787
• SlogP: 1.12227
• Reactive groups: 0

Topological Properties

• Globularity: 0.216456
• Sterimol/B1: 2.84905
• Sterimol/B2: 5.38726
• Sterimol/B3: 5.96045
• Sterimol/B4: 6.33009
• Sterimol/L: 14.1985

Surface and Volume Properties

• Accessible surface: 599.362
• Positive charged surface: 342.581
• Negative charged surface: 254.249
• Volume: 371
• Hydrophobic surface: 441.439
• Hydrophilic surface: 157.923

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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