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IBS-ZINC02236543

 MMsINC code: MMs01811911
Type: Neutral
Formula: C27H22N2O2
SMILES:   O(c1c2c(ccc1)cccc2)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H22N2O2/c1-18(2)30-21-16-14-20(15-17-21)26-28-24-12-6-5-11-23(24)27(29-26)31-25-13-7-9-19-8-3-4-10-22(19)25/h3-18H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -9.49673  SlogP: 7.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128662  Sterimol/B1: 3.4393  Sterimol/B2: 6.02835  Sterimol/B3: 6.35866
  Sterimol/B4: 7.16628  Sterimol/L: 17.0125 
 
 Surface and Volume Properties
  Accessible surface: 706.993  Positive charged surface: 402.688  Negative charged surface: 288.022  Volume: 403.75
  Hydrophobic surface: 632.638  Hydrophilic surface: 74.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.