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IBS-ZINC02135473

 MMsINC code: MMs01793824
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NCCCC(O)=O)c1ccccc1
InChI:   InChI=1/C20H19N3O4/c24-17(25)11-6-12-21-19(26)18(14-7-2-1-3-8-14)23-13-22-16-10-5-4-9-15(16)20(23)27/h1-5,7-10,13,18H,6,11-12H2,(H,21,26)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.00174  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910503  Sterimol/B1: 2.50851  Sterimol/B2: 3.49219  Sterimol/B3: 4.5445
  Sterimol/B4: 8.53591  Sterimol/L: 18.9087 
 
 Surface and Volume Properties
  Accessible surface: 624.89  Positive charged surface: 373.022  Negative charged surface: 251.868  Volume: 340.25
  Hydrophobic surface: 440.964  Hydrophilic surface: 183.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules


MMs01793825
IBS-ZINC02135473