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PUBCHEM-ZINC02085478

 MMsINC code: MMs02871272
Type: Neutral
Formula: C35H34N2O4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCCCCCCNC(=O)C1c2c(Oc3c1cccc3)
cccc2
InChI:   InChI=1/C35H34N2O4/c38-34(32-24-14-4-8-18-28(24)40-29-19-9-5-15-25(29)32)36-22-12-2-1-3-13-23-37-35(39)33-26-16-6-10-20-30(26)41-31-21-11-7-17-27(31)33/h4-11,14-21,32-33H,1-3,12-13,22-23H2,(H,36,38)(H,37,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.667 g/mol  logS: -9.29954  SlogP: 7.0449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205197  Sterimol/B1: 2.44053  Sterimol/B2: 3.24108  Sterimol/B3: 3.8039
  Sterimol/B4: 9.21093  Sterimol/L: 26.4828 
 
 Surface and Volume Properties
  Accessible surface: 938.036  Positive charged surface: 588.865  Negative charged surface: 349.171  Volume: 540.75
  Hydrophobic surface: 883.38  Hydrophilic surface: 54.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.