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PUBCHEM-ZINC06016815

 MMsINC code: MMs03492903
Type: Neutral
Formula: C28H26N4O3
SMILES:   O(Cc1cn(nc1)-c1ccccc1)c1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)
c1C
InChI:   InChI=1/C28H26N4O3/c1-18-25(35-17-20-15-29-32(16-20)22-7-5-4-6-8-22)14-13-24(28(18)33)27-26(19(2)30-31-27)21-9-11-23(34-3)12-10-21/h4-16,33H,17H2,1-3H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.541 g/mol  logS: -6.77696  SlogP: 6.10584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546922  Sterimol/B1: 2.06187  Sterimol/B2: 5.4942  Sterimol/B3: 6.11013
  Sterimol/B4: 7.47193  Sterimol/L: 21.5995 
 
 Surface and Volume Properties
  Accessible surface: 800.962  Positive charged surface: 527.875  Negative charged surface: 273.087  Volume: 455.5
  Hydrophobic surface: 673.497  Hydrophilic surface: 127.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.