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CHEMBRIDGE-ZINC04739793

 MMsINC code: MMs00781624
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(CC#C)c1c(cc(cc1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C)CC=C
InChI:   InChI=1/C25H23N3O2/c1-5-8-19-13-18(15-23(29-7-3)24(19)30-11-6-2)14-20(16-26)25-27-21-10-9-17(4)12-22(21)28-25/h2,5,9-10,12-15H,1,7-8,11H2,3-4H3,(H,27,28)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.24934  SlogP: 5.07468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334457  Sterimol/B1: 2.47497  Sterimol/B2: 6.61643  Sterimol/B3: 8.41944
  Sterimol/B4: 9.12148  Sterimol/L: 15.098 
 
 Surface and Volume Properties
  Accessible surface: 711.77  Positive charged surface: 402.288  Negative charged surface: 309.482  Volume: 406.125
  Hydrophobic surface: 513.266  Hydrophilic surface: 198.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.