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PUBCHEM-ZINC06601386

 MMsINC code: MMs03816390
Type: Neutral
Formula: C29H36N2O6
SMILES:   o1cccc1CN(C(C(=O)NCCC(C)C)c1ccc(OCC)cc1)C(=O)c1cc(OC)c(OC)cc
1
InChI:   InChI=1/C29H36N2O6/c1-6-36-23-12-9-21(10-13-23)27(28(32)30-16-15-20(2)3)31(19-24-8-7-17-37-24)29(33)22-11-14-25(34-4)26(18-22)35-5/h7-14,17-18,20,27H,6,15-16,19H2,1-5H3,(H,30,32)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.615 g/mol  logS: -6.92273  SlogP: 5.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320171  Sterimol/B1: 2.15432  Sterimol/B2: 3.8664  Sterimol/B3: 8.31649
  Sterimol/B4: 13.7825  Sterimol/L: 17.8392 
 
 Surface and Volume Properties
  Accessible surface: 849.028  Positive charged surface: 604.613  Negative charged surface: 244.415  Volume: 502.5
  Hydrophobic surface: 718.29  Hydrophilic surface: 130.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.