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PUBCHEM-ZINC00695341

 MMsINC code: MMs02729900
Type: Neutral
Formula: C32H36N2O4
SMILES:   O1C(CN(CC1C)C(=O)CC(c1cc(OC)cc(OC)c1)c1c2c(n(c1)Cc1ccccc1)cc
cc2)C
InChI:   InChI=1/C32H36N2O4/c1-22-18-34(19-23(2)38-22)32(35)17-29(25-14-26(36-3)16-27(15-25)37-4)30-21-33(20-24-10-6-5-7-11-24)31-13-9-8-12-28(30)31/h5-16,21-23,29H,17-20H2,1-4H3/t22-,23+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.65 g/mol  logS: -6.00934  SlogP: 6.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251969  Sterimol/B1: 4.13545  Sterimol/B2: 5.28239  Sterimol/B3: 7.35416
  Sterimol/B4: 10.7901  Sterimol/L: 17.2215 
 
 Surface and Volume Properties
  Accessible surface: 872.66  Positive charged surface: 609.725  Negative charged surface: 257.805  Volume: 516.625
  Hydrophobic surface: 769.16  Hydrophilic surface: 103.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.