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NCID-ZINC01669495

 MMsINC code: MMs02305577
Type: Neutral
Formula: C33H34N2O4
SMILES:   o1c(-c2ccccc2)c(cc1-c1ccccc1)C(=O)C(N1CCOCC1)C(N1CCOCC1)c1cc
ccc1
InChI:   InChI=1/C33H34N2O4/c36-32(28-24-29(25-10-4-1-5-11-25)39-33(28)27-14-8-3-9-15-27)31(35-18-22-38-23-19-35)30(26-12-6-2-7-13-26)34-16-20-37-21-17-34/h1-15,24,30-31H,16-23H2/t30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.645 g/mol  logS: -8.22544  SlogP: 5.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282759  Sterimol/B1: 2.7632  Sterimol/B2: 3.44841  Sterimol/B3: 7.40277
  Sterimol/B4: 11.367  Sterimol/L: 15.7727 
 
 Surface and Volume Properties
  Accessible surface: 764.221  Positive charged surface: 538.516  Negative charged surface: 225.705  Volume: 513.125
  Hydrophobic surface: 733.345  Hydrophilic surface: 30.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02305578
NCID-ZINC01669495