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COMGENEX-ZINC04157828

 MMsINC code: MMs01129798
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCc1ccncc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H24N4O2/c1-17-9-12-28-21(16-26-23(28)13-17)20(19-5-3-4-6-22(19)30-2)14-24(29)27-15-18-7-10-25-11-8-18/h3-13,16,20H,14-15H2,1-2H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -3.39116  SlogP: 4.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126588  Sterimol/B1: 2.56798  Sterimol/B2: 4.1889  Sterimol/B3: 5.63228
  Sterimol/B4: 8.38279  Sterimol/L: 18.9145 
 
 Surface and Volume Properties
  Accessible surface: 695.292  Positive charged surface: 489.003  Negative charged surface: 206.289  Volume: 396.875
  Hydrophobic surface: 621.085  Hydrophilic surface: 74.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.