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NCID-ZINC01625746

 MMsINC code: MMs02272384
Type: Neutral
Formula: C22H20N4O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(NC(=O)CN)ccc3)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H20N4O5/c1-2-22(30)14-7-17-19-11(9-26(17)20(28)13(14)10-31-21(22)29)6-12-15(24-18(27)8-23)4-3-5-16(12)25-19/h3-7,30H,2,8-10,23H2,1H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.425 g/mol  logS: -4.31099  SlogP: 1.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274987  Sterimol/B1: 2.4474  Sterimol/B2: 3.82217  Sterimol/B3: 4.1746
  Sterimol/B4: 7.24663  Sterimol/L: 19.2793 
 
 Surface and Volume Properties
  Accessible surface: 655.526  Positive charged surface: 420.32  Negative charged surface: 229.77  Volume: 368.375
  Hydrophobic surface: 370.528  Hydrophilic surface: 284.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02272385
NCID-ZINC01625746