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CHEMBRIDGE-ZINC01182789

 MMsINC code: MMs00682657
Type: Neutral
Formula: C23H18N4O4
SMILES:   O(C)c1ccc(cc1)CN1C(=O)\C(=C/c2cnc(nc2)-c2ccccc2)\C(=O)NC1=O
InChI:   InChI=1/C23H18N4O4/c1-31-18-9-7-15(8-10-18)14-27-22(29)19(21(28)26-23(27)30)11-16-12-24-20(25-13-16)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,28,30)/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -6.11191  SlogP: 3.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403903  Sterimol/B1: 2.08219  Sterimol/B2: 3.07089  Sterimol/B3: 4.74981
  Sterimol/B4: 7.77086  Sterimol/L: 20.9577 
 
 Surface and Volume Properties
  Accessible surface: 673.38  Positive charged surface: 433.696  Negative charged surface: 234.011  Volume: 377
  Hydrophobic surface: 520.133  Hydrophilic surface: 153.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.