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IFLAB-ZINC04032334

 MMsINC code: MMs02007798
Type: Neutral
Formula: C27H19N3O2
SMILES:   O\1c2c(C=C(/C/1=N\c1c3c(ccc1)cccc3)c1[nH]c3c(n1)cccc3)cc(OC)
cc2
InChI:   InChI=1/C27H19N3O2/c1-31-19-13-14-25-18(15-19)16-21(26-28-23-10-4-5-11-24(23)29-26)27(32-25)30-22-12-6-8-17-7-2-3-9-20(17)22/h2-16H,1H3,(H,28,29)/b30-27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.468 g/mol  logS: -8.6469  SlogP: 6.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11868  Sterimol/B1: 2.3237  Sterimol/B2: 4.33315  Sterimol/B3: 5.52874
  Sterimol/B4: 11.7223  Sterimol/L: 17.1875 
 
 Surface and Volume Properties
  Accessible surface: 715.669  Positive charged surface: 427.171  Negative charged surface: 278.039  Volume: 401.25
  Hydrophobic surface: 669.078  Hydrophilic surface: 46.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.