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ENAMINE-ZINC05603904

 MMsINC code: MMs01627018
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C\c1cn(nc1-c1ccccc1)CCC(O)=O
InChI:   InChI=1/C22H20N2O4/c1-28-19-10-7-16(8-11-19)20(25)12-9-18-15-24(14-13-21(26)27)23-22(18)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,26,27)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -4.61688  SlogP: 4.1959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230038  Sterimol/B1: 2.95165  Sterimol/B2: 3.10918  Sterimol/B3: 5.96076
  Sterimol/B4: 8.6692  Sterimol/L: 17.5679 
 
 Surface and Volume Properties
  Accessible surface: 684.752  Positive charged surface: 401.554  Negative charged surface: 283.198  Volume: 361.75
  Hydrophobic surface: 511.079  Hydrophilic surface: 173.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01627019
ENAMINE-ZINC05603904