CHEMBLOCK-ZINC04593446

MMsINC code: MMs00559946

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₄
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)C)=C/c1ccccc1)Cc1c2c([nH]c1)cccc2
• 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)/b19-11+/t20-/m0/s1

Potential Energy
Epot(MMFF94)=108.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.427 g/mol
• logS: -4.39742
• SlogP: 2.45697
• Reactive groups: 0

Topological Properties

• Globularity: 0.19037
• Sterimol/B1: 2.22745
• Sterimol/B2: 2.45318
• Sterimol/B3: 6.38154
• Sterimol/B4: 8.44467
• Sterimol/L: 14.9431

Surface and Volume Properties

• Accessible surface: 588.128
• Positive charged surface: 375.601
• Negative charged surface: 210.185
• Volume: 366.625
• Hydrophobic surface: 435.632
• Hydrophilic surface: 152.496

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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