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CHEMBRIDGE-ZINC04810571

 MMsINC code: MMs00789135
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1CCN(CC1)C(=O)COc1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H24N4O3/c1-16-11-21-22(12-17(16)2)27-24(26-21)19(14-25)13-18-3-5-20(6-4-18)31-15-23(29)28-7-9-30-10-8-28/h3-6,11-13H,7-10,15H2,1-2H3,(H,26,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.62692  SlogP: 3.48152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105244  Sterimol/B1: 3.1575  Sterimol/B2: 3.3664  Sterimol/B3: 4.72476
  Sterimol/B4: 5.04363  Sterimol/L: 23.9732 
 
 Surface and Volume Properties
  Accessible surface: 730.01  Positive charged surface: 476.766  Negative charged surface: 253.244  Volume: 403.25
  Hydrophobic surface: 585.891  Hydrophilic surface: 144.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.