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PUBCHEM-ZINC01095587

 MMsINC code: MMs02768886
Type: Neutral
Formula: C21H18N4O3
SMILES:   O=C/1NC(=O)N\C\1=C\c1c2c(n(c1)CC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H18N4O3/c1-13-6-8-15(9-7-13)22-19(26)12-25-11-14(16-4-2-3-5-18(16)25)10-17-20(27)24-21(28)23-17/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.13401  SlogP: 3.03512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966094  Sterimol/B1: 2.54381  Sterimol/B2: 4.52232  Sterimol/B3: 5.37772
  Sterimol/B4: 7.96196  Sterimol/L: 17.8659 
 
 Surface and Volume Properties
  Accessible surface: 644.598  Positive charged surface: 377.796  Negative charged surface: 261.311  Volume: 348
  Hydrophobic surface: 452.253  Hydrophilic surface: 192.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.