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PUBCHEM-ZINC04157868

 MMsINC code: MMs03094828
Type: Neutral
Formula: C32H31N3O2
SMILES:   O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)NC(C)c1ccccc1)c1cccc
c1C
InChI:   InChI=1/C32H31N3O2/c1-23-12-9-10-17-27(23)28(20-31(36)34-24(2)26-15-7-4-8-16-26)29-21-33-32-30(18-11-19-35(29)32)37-22-25-13-5-3-6-14-25/h3-19,21,24,28H,20,22H2,1-2H3,(H,34,36)/t24-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.619 g/mol  logS: -6.92396  SlogP: 6.99482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800431  Sterimol/B1: 2.98394  Sterimol/B2: 4.14975  Sterimol/B3: 6.77191
  Sterimol/B4: 9.75653  Sterimol/L: 22.0504 
 
 Surface and Volume Properties
  Accessible surface: 840.762  Positive charged surface: 497.29  Negative charged surface: 343.472  Volume: 497
  Hydrophobic surface: 777.411  Hydrophilic surface: 63.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.