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CHEMDIV-ZINC06770050

 MMsINC code: MMs01018790
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1CCCC1CN1Cc2c(c(ccc2)C(=O)NCc2ccccc2OC)C1=O
InChI:   InChI=1/C22H24N2O4/c1-27-19-10-3-2-6-15(19)12-23-21(25)18-9-4-7-16-13-24(22(26)20(16)18)14-17-8-5-11-28-17/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.20685  SlogP: 3.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862528  Sterimol/B1: 2.14321  Sterimol/B2: 2.37219  Sterimol/B3: 6.78072
  Sterimol/B4: 7.51333  Sterimol/L: 19.5496 
 
 Surface and Volume Properties
  Accessible surface: 679.004  Positive charged surface: 496.392  Negative charged surface: 182.611  Volume: 367.875
  Hydrophobic surface: 605.184  Hydrophilic surface: 73.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.