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PUBCHEM-ZINC04212554

 MMsINC code: MMs03101559
Type: Neutral
Formula: C32H32FN3O4
SMILES:   Fc1ccc(cc1)C(=O)N(CCCC)CC(=O)N1c2c(-n3c(ccc3)C1c1cc(OC)ccc1O
C)cccc2
InChI:   InChI=1/C32H32FN3O4/c1-4-5-18-34(32(38)22-12-14-23(33)15-13-22)21-30(37)36-27-10-7-6-9-26(27)35-19-8-11-28(35)31(36)25-20-24(39-2)16-17-29(25)40-3/h6-17,19-20,31H,4-5,18,21H2,1-3H3/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.623 g/mol  logS: -6.95971  SlogP: 6.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4129  Sterimol/B1: 3.32218  Sterimol/B2: 6.38935  Sterimol/B3: 6.69387
  Sterimol/B4: 11.3844  Sterimol/L: 14.0279 
 
 Surface and Volume Properties
  Accessible surface: 823.749  Positive charged surface: 522.194  Negative charged surface: 301.555  Volume: 517.25
  Hydrophobic surface: 737.124  Hydrophilic surface: 86.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.