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COMGENEX-ZINC06687461

 MMsINC code: MMs01181793
Type: Tautomer
Formula: C21H20N4O3
SMILES:   o1cccc1C(=O)N(Cc1c(noc1C)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C21H20N4O3/c1-15-17(20(23-28-15)16-7-4-3-5-8-16)13-25(14-19-22-10-11-24(19)2)21(26)18-9-6-12-27-18/h3-12H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.39736  SlogP: 4.71112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273706  Sterimol/B1: 2.36309  Sterimol/B2: 3.70239  Sterimol/B3: 7.57296
  Sterimol/B4: 8.07353  Sterimol/L: 14.8489 
 
 Surface and Volume Properties
  Accessible surface: 602.967  Positive charged surface: 358.405  Negative charged surface: 244.562  Volume: 355.25
  Hydrophobic surface: 528.877  Hydrophilic surface: 74.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01181792
COMGENEX-ZINC06687461