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NCID-ZINC05052232

 MMsINC code: MMs02433798
Type: Neutral
Formula: C33H28N2O3
SMILES:   O1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(NCc2c3c(ccc2O)cccc3
)C1
InChI:   InChI=1/C33H28N2O3/c36-31-21-20-24-12-10-11-19-28(24)29(31)22-34-30-23-38-35(32(30)37)33(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-21,30,34,36H,22-23H2/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.598 g/mol  logS: -8.41499  SlogP: 6.3474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172852  Sterimol/B1: 2.4097  Sterimol/B2: 4.05698  Sterimol/B3: 7.42932
  Sterimol/B4: 9.28924  Sterimol/L: 17.3512 
 
 Surface and Volume Properties
  Accessible surface: 750.726  Positive charged surface: 423.602  Negative charged surface: 316.56  Volume: 488.5
  Hydrophobic surface: 705.564  Hydrophilic surface: 45.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.