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PUBCHEM-ZINC04187846

 MMsINC code: MMs03097467
Type: Neutral
Formula: C33H35N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N1CCC(CC1)Cc1ccccc
1)C
InChI:   InChI=1/C33H35N3O3/c1-39-20-17-34-33(38)30-23-29(35-32(37)28-12-11-26-9-5-6-10-27(26)22-28)13-14-31(30)36-18-15-25(16-19-36)21-24-7-3-2-4-8-24/h2-14,22-23,25H,15-21H2,1H3,(H,34,38)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.661 g/mol  logS: -8.22046  SlogP: 5.92737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421288  Sterimol/B1: 2.4573  Sterimol/B2: 3.54347  Sterimol/B3: 5.2755
  Sterimol/B4: 12.8292  Sterimol/L: 23.7304 
 
 Surface and Volume Properties
  Accessible surface: 886.167  Positive charged surface: 595.61  Negative charged surface: 280.538  Volume: 523.75
  Hydrophobic surface: 810.408  Hydrophilic surface: 75.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.