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NCID-ZINC05922958

 MMsINC code: MMs02511397
Type: Neutral
Formula: C32H32N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1C(CCC1=O)C(=O)NCc1ccccc1)c1c2c(ccc1)
cccc2
InChI:   InChI=1/C32H32N2O5/c1-37-27-18-23(19-28(38-2)31(27)39-3)30(25-15-9-13-22-12-7-8-14-24(22)25)34-26(16-17-29(34)35)32(36)33-20-21-10-5-4-6-11-21/h4-15,18-19,26,30H,16-17,20H2,1-3H3,(H,33,36)/t26-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.617 g/mol  logS: -7.39494  SlogP: 5.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233273  Sterimol/B1: 3.2016  Sterimol/B2: 4.4891  Sterimol/B3: 7.14991
  Sterimol/B4: 9.73967  Sterimol/L: 17.9866 
 
 Surface and Volume Properties
  Accessible surface: 818.36  Positive charged surface: 575.541  Negative charged surface: 235.009  Volume: 512.25
  Hydrophobic surface: 765.027  Hydrophilic surface: 53.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.