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COMGENEX-ZINC06753513

 MMsINC code: MMs01199667
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NC(CC)C)CCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-3-15(2)23-19(26)13-14-22-21-17-11-7-8-12-18(17)24-20(25-21)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,26)(H,22,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.83848  SlogP: 4.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365182  Sterimol/B1: 2.05704  Sterimol/B2: 5.56055  Sterimol/B3: 6.68923
  Sterimol/B4: 7.40679  Sterimol/L: 16.8851 
 
 Surface and Volume Properties
  Accessible surface: 667.919  Positive charged surface: 419.361  Negative charged surface: 237.29  Volume: 352.875
  Hydrophobic surface: 544.755  Hydrophilic surface: 123.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.