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CHEMDIV-ZINC00707881

 MMsINC code: MMs00857437
Type: Tautomer
Formula: C34H36N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C(OCCc3ccccc3)=O)C2c2ccc(N
(C)C)cc2)=C1
InChI:   InChI=1/C34H36N2O4/c1-22-31(34(38)40-19-18-23-8-6-5-7-9-23)32(25-10-14-27(15-11-25)36(2)3)33-29(35-22)20-26(21-30(33)37)24-12-16-28(39-4)17-13-24/h5-17,20,26,31-33H,18-19,21H2,1-4H3/t26-,31+,32-,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.672 g/mol  logS: -6.24249  SlogP: 5.97807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878119  Sterimol/B1: 2.3853  Sterimol/B2: 3.67492  Sterimol/B3: 6.61006
  Sterimol/B4: 11.7422  Sterimol/L: 20.9064 
 
 Surface and Volume Properties
  Accessible surface: 863.5  Positive charged surface: 601.428  Negative charged surface: 262.071  Volume: 530.25
  Hydrophobic surface: 791.367  Hydrophilic surface: 72.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00857435
CHEMDIV-ZINC00707881