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CHEMSTAR-ZINC01883603

 MMsINC code: MMs01079548
Type: Neutral
Formula: C40H33N2O+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CC[n+]2c(cc(cc2-c2ccccc2)-c2ccccc2
)-c2ccccc2)cc1
InChI:   InChI=1/C40H33N2O/c1-5-13-30(14-6-1)29-43-36-21-22-38-37(27-36)34(28-41-38)23-24-42-39(32-17-9-3-10-18-32)25-35(31-15-7-2-8-16-31)26-40(42)33-19-11-4-12-20-33/h1-22,25-28,41H,23-24,29H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.717 g/mol  logS: -11.1507  SlogP: 9.81087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551659  Sterimol/B1: 3.53985  Sterimol/B2: 3.83297  Sterimol/B3: 4.9941
  Sterimol/B4: 10.7271  Sterimol/L: 20.5488 
 
 Surface and Volume Properties
  Accessible surface: 851.236  Positive charged surface: 471.139  Negative charged surface: 362.844  Volume: 566.375
  Hydrophobic surface: 796.819  Hydrophilic surface: 54.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.