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PUBCHEM-ZINC06230006

 MMsINC code: MMs03624941
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(cc(CC=C)c1O)\C=N\NC(=O)c1cc2c(cc1OC)cccc2
InChI:   InChI=1/C23H22N2O4/c1-4-7-18-10-15(11-21(29-3)22(18)26)14-24-25-23(27)19-12-16-8-5-6-9-17(16)13-20(19)28-2/h4-6,8-14,26H,1,7H2,2-3H3,(H,25,27)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -6.313  SlogP: 4.05497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138121  Sterimol/B1: 2.95107  Sterimol/B2: 2.9833  Sterimol/B3: 3.28846
  Sterimol/B4: 9.23061  Sterimol/L: 19.0008 
 
 Surface and Volume Properties
  Accessible surface: 710.048  Positive charged surface: 471.176  Negative charged surface: 227.8  Volume: 379.125
  Hydrophobic surface: 541.153  Hydrophilic surface: 168.895
 
 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: no related molecules available.