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NCID-ZINC04918437

 MMsINC code: MMs02416158
Type: Neutral
Formula: C34H36N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\CCCCCC\N=C\c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C34H36N2O2/c1(9-23-35-25-29-15-19-33(20-16-29)37-27-31-11-5-3-6-12-31)2-10-24-36-26-30-17-21-34(22-18-30)38-28-32-13-7-4-8-14-32/h3-8,11-22,25-26H,1-2,9-10,23-24,27-28H2/b35-25+,36-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.674 g/mol  logS: -7.82462  SlogP: 8.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012317  Sterimol/B1: 2.87138  Sterimol/B2: 3.34941  Sterimol/B3: 4.07967
  Sterimol/B4: 5.15824  Sterimol/L: 35.1838 
 
 Surface and Volume Properties
  Accessible surface: 991.944  Positive charged surface: 643.637  Negative charged surface: 348.307  Volume: 535
  Hydrophobic surface: 938.025  Hydrophilic surface: 53.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.