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PUBCHEM-ZINC04191141

 MMsINC code: MMs03097892
Type: Neutral
Formula: C32H33N3O5
SMILES:   O(C)c1ccc(OC)cc1C1N(c2c(-n3c1ccc3)cccc2)C(=O)CN(C(C)C)C(=O)C
Oc1ccccc1
InChI:   InChI=1/C32H33N3O5/c1-22(2)34(31(37)21-40-23-11-6-5-7-12-23)20-30(36)35-27-14-9-8-13-26(27)33-18-10-15-28(33)32(35)25-19-24(38-3)16-17-29(25)39-4/h5-19,22,32H,20-21H2,1-4H3/t32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.632 g/mol  logS: -6.35177  SlogP: 5.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24035  Sterimol/B1: 2.49582  Sterimol/B2: 6.41396  Sterimol/B3: 7.01437
  Sterimol/B4: 10.4204  Sterimol/L: 19.1395 
 
 Surface and Volume Properties
  Accessible surface: 855.946  Positive charged surface: 537.157  Negative charged surface: 318.788  Volume: 524.5
  Hydrophobic surface: 738.778  Hydrophilic surface: 117.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.