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CHEMDIV-ZINC04900940

 MMsINC code: MMs00962061
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H24N4O3/c1-30-19-9-5-17(6-10-19)16-28-22(27-21-4-3-15-25-24(21)28)13-14-23(29)26-18-7-11-20(31-2)12-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.29137  SlogP: 4.33447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376028  Sterimol/B1: 2.37126  Sterimol/B2: 2.89332  Sterimol/B3: 4.72132
  Sterimol/B4: 11.8547  Sterimol/L: 19.5105 
 
 Surface and Volume Properties
  Accessible surface: 726.131  Positive charged surface: 512.336  Negative charged surface: 213.795  Volume: 402
  Hydrophobic surface: 629.647  Hydrophilic surface: 96.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.