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OTAVA-ZINC05030269

 MMsINC code: MMs02587886
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CCCCCC)cccc3
InChI:   InChI=1/C24H28N4O3/c1-5-6-7-10-13-28-23(16-14-19(29-2)21(31-4)20(15-16)30-3)27-22-24(28)26-18-12-9-8-11-17(18)25-22/h8-9,11-12,14-15H,5-7,10,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -8.38335  SlogP: 5.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467747  Sterimol/B1: 2.34553  Sterimol/B2: 2.38036  Sterimol/B3: 4.1035
  Sterimol/B4: 14.3353  Sterimol/L: 18.0324 
 
 Surface and Volume Properties
  Accessible surface: 713.206  Positive charged surface: 535.885  Negative charged surface: 177.321  Volume: 412.75
  Hydrophobic surface: 608.701  Hydrophilic surface: 104.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.