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PUBCHEM-ZINC04230187

 MMsINC code: MMs03104679
Type: Neutral
Formula: C29H30N4O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1cc
ccc1
InChI:   InChI=1/C29H30N4O5/c1-5-15-38-24-13-11-20(12-14-24)27-22(19-33(32-27)23-9-7-6-8-10-23)18-30-31-29(34)21-16-25(35-2)28(37-4)26(17-21)36-3/h6-14,16-19H,5,15H2,1-4H3,(H,31,34)/b30-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.582 g/mol  logS: -6.81774  SlogP: 5.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204151  Sterimol/B1: 2.28554  Sterimol/B2: 2.53619  Sterimol/B3: 4.20736
  Sterimol/B4: 15.6433  Sterimol/L: 21.8431 
 
 Surface and Volume Properties
  Accessible surface: 880.743  Positive charged surface: 620.057  Negative charged surface: 260.686  Volume: 498.125
  Hydrophobic surface: 750.416  Hydrophilic surface: 130.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.