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CHEMDIV-ZINC06794766

 MMsINC code: MMs01024894
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1cc2n(Cc3ccccc3)c(C(O)=O)c(c2cc1)CNCCCOC
InChI:   InChI=1/C22H26N2O4/c1-27-12-6-11-23-14-19-18-10-9-17(28-2)13-20(18)24(21(19)22(25)26)15-16-7-4-3-5-8-16/h3-5,7-10,13,23H,6,11-12,14-15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.5943  SlogP: 4.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469327  Sterimol/B1: 3.45025  Sterimol/B2: 3.69196  Sterimol/B3: 5.65219
  Sterimol/B4: 7.93198  Sterimol/L: 19.0797 
 
 Surface and Volume Properties
  Accessible surface: 676.053  Positive charged surface: 493.499  Negative charged surface: 177.372  Volume: 381.125
  Hydrophobic surface: 563.396  Hydrophilic surface: 112.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.