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COMGENEX-ZINC04706497

 MMsINC code: MMs01153142
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N(CC)C)-c3ccccc3)CC2)ccc1
InChI:   InChI=1/C24H27N5O2/c1-4-28(2)23-20-16-29(24(30)25-18-11-8-12-19(15-18)31-3)14-13-21(20)26-22(27-23)17-9-6-5-7-10-17/h5-12,15H,4,13-14,16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.63167  SlogP: 4.46487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119329  Sterimol/B1: 2.08216  Sterimol/B2: 2.6815  Sterimol/B3: 6.66689
  Sterimol/B4: 9.24809  Sterimol/L: 19.6686 
 
 Surface and Volume Properties
  Accessible surface: 726.178  Positive charged surface: 506.773  Negative charged surface: 213.463  Volume: 411.375
  Hydrophobic surface: 640.795  Hydrophilic surface: 85.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.