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PUBCHEM-ZINC04212614

 MMsINC code: MMs03101580
Type: Neutral
Formula: C33H38N4O2
SMILES:   O=C(N(Cc1ccc(N(C)C)cc1)CCc1c2c([nH]c1)cccc2)CN(C(C)C)C(=O)\C
=C\c1ccccc1
InChI:   InChI=1/C33H38N4O2/c1-25(2)37(32(38)19-16-26-10-6-5-7-11-26)24-33(39)36(23-27-14-17-29(18-15-27)35(3)4)21-20-28-22-34-31-13-9-8-12-30(28)31/h5-19,22,25,34H,20-21,23-24H2,1-4H3/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.693 g/mol  logS: -6.46642  SlogP: 6.02197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132001  Sterimol/B1: 2.20305  Sterimol/B2: 5.6919  Sterimol/B3: 7.53664
  Sterimol/B4: 11.3616  Sterimol/L: 19.7512 
 
 Surface and Volume Properties
  Accessible surface: 891.228  Positive charged surface: 560.882  Negative charged surface: 324.589  Volume: 543.875
  Hydrophobic surface: 768.172  Hydrophilic surface: 123.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.