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CHEMSTAR-ZINC04064843

 MMsINC code: MMs01093003
Type: Neutral
Formula: C33H30N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)c
ccc2
InChI:   InChI=1/C33H30N2O3/c1-37-26-15-11-23(12-16-26)25-19-30-32(31(36)20-25)33(35-29-10-6-5-9-28(29)34-30)24-13-17-27(18-14-24)38-21-22-7-3-2-4-8-22/h2-18,25,33-35H,19-21H2,1H3/t25-,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.614 g/mol  logS: -7.29212  SlogP: 7.6156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906542  Sterimol/B1: 3.43046  Sterimol/B2: 4.71703  Sterimol/B3: 5.17938
  Sterimol/B4: 9.90986  Sterimol/L: 22.1655 
 
 Surface and Volume Properties
  Accessible surface: 823.924  Positive charged surface: 537.492  Negative charged surface: 286.432  Volume: 492
  Hydrophobic surface: 734.361  Hydrophilic surface: 89.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.