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IBS-ZINC02130487

 MMsINC code: MMs01792677
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H21N3O4/c1-13(2)17(21(27)28)23-19(25)18(14-8-4-3-5-9-14)24-12-22-16-11-7-6-10-15(16)20(24)26/h3-13,17-18H,1-2H3,(H,23,25)(H,27,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.6488  SlogP: 2.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163424  Sterimol/B1: 2.49378  Sterimol/B2: 4.25919  Sterimol/B3: 4.38123
  Sterimol/B4: 8.86589  Sterimol/L: 16.5297 
 
 Surface and Volume Properties
  Accessible surface: 621.712  Positive charged surface: 368.856  Negative charged surface: 252.856  Volume: 355.125
  Hydrophobic surface: 439.13  Hydrophilic surface: 182.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules


MMs01792678
IBS-ZINC02130487