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CHEMDIV-ZINC06770030

 MMsINC code: MMs01018782
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1CCCC1CN1Cc2c(c(ccc2)C(=O)NCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C22H24N2O4/c1-27-17-9-7-15(8-10-17)12-23-21(25)19-6-2-4-16-13-24(22(26)20(16)19)14-18-5-3-11-28-18/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9474 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: 0.0405082  Sterimol/B1: 3.34648  Sterimol/B2: 4.25501  Sterimol/B3: 4.26291
  Sterimol/B4: 5.76863  Sterimol/L: 21.6885 
 
 Surface and Volume Properties
  Accessible surface: 685.203  Positive charged surface: 496.349  Negative charged surface: 188.854  Volume: 366.125
  Hydrophobic surface: 601.25  Hydrophilic surface: 83.953
 
 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.