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NCID-ZINC05492792

 MMsINC code: MMs02466232
Type: Neutral
Formula: C41H28N4
SMILES:   n1c2c(nc(c1-c1ccc(cc1)Cc1ccc(cc1)-c1nc3c(nc1-c1ccccc1)cccc3)
-c1ccccc1)cccc2
InChI:   InChI=1/C41H28N4/c1-3-11-30(12-4-1)38-40(44-36-17-9-7-15-34(36)42-38)32-23-19-28(20-24-32)27-29-21-25-33(26-22-29)41-39(31-13-5-2-6-14-31)43-35-16-8-10-18-37(35)45-41/h1-26H,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.703 g/mol  logS: -11.6804  SlogP: 9.83177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119798  Sterimol/B1: 2.51632  Sterimol/B2: 5.28701  Sterimol/B3: 6.0961
  Sterimol/B4: 11.3128  Sterimol/L: 21.8768 
 
 Surface and Volume Properties
  Accessible surface: 895.451  Positive charged surface: 520.891  Negative charged surface: 367.674  Volume: 571.375
  Hydrophobic surface: 822.415  Hydrophilic surface: 73.036
 
 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.