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OTAVA-ZINC05020247

 MMsINC code: MMs02587572
Type: Neutral
Formula: C23H18N4O4
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n-2c1NC(=O)c1c-2cccc1)cccc3
InChI:   InChI=1/C23H18N4O4/c28-22-14-7-1-4-10-17(14)27-20(26-22)18(23(29)31-12-13-6-5-11-30-13)19-21(27)25-16-9-3-2-8-15(16)24-19/h1-4,7-10,13H,5-6,11-12H2,(H,26,28)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -6.08277  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502413  Sterimol/B1: 2.73408  Sterimol/B2: 3.54879  Sterimol/B3: 4.73821
  Sterimol/B4: 11.964  Sterimol/L: 16.5846 
 
 Surface and Volume Properties
  Accessible surface: 675.984  Positive charged surface: 400.469  Negative charged surface: 275.515  Volume: 369.625
  Hydrophobic surface: 526.884  Hydrophilic surface: 149.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.