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IBS-ZINC02131096

 MMsINC code: MMs01792920
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-14(2)12-18(25-13-23-17-11-7-6-10-16(17)21(25)27)20(26)24-19(22(28)29)15-8-4-3-5-9-15/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.47747  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131914  Sterimol/B1: 2.22961  Sterimol/B2: 3.73346  Sterimol/B3: 5.40659
  Sterimol/B4: 8.33339  Sterimol/L: 17.7827 
 
 Surface and Volume Properties
  Accessible surface: 661.07  Positive charged surface: 382.166  Negative charged surface: 278.904  Volume: 373
  Hydrophobic surface: 470.829  Hydrophilic surface: 190.241
 
 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


MMs01792921
IBS-ZINC02131096