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ENAMINE-ZINC02640486

 MMsINC code: MMs01268732
Type: Neutral
Formula: C22H20N2O4
SMILES:   O1c2c(ccc(NC(=O)C3CC(=O)N(C3)Cc3ccccc3)c2)C(=CC1=O)C
InChI:   InChI=1/C22H20N2O4/c1-14-9-21(26)28-19-11-17(7-8-18(14)19)23-22(27)16-10-20(25)24(13-16)12-15-5-3-2-4-6-15/h2-9,11,16H,10,12-13H2,1H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -4.92521  SlogP: 3.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772571  Sterimol/B1: 2.88573  Sterimol/B2: 5.00915  Sterimol/B3: 5.16683
  Sterimol/B4: 5.38925  Sterimol/L: 17.6167 
 
 Surface and Volume Properties
  Accessible surface: 640.562  Positive charged surface: 379.376  Negative charged surface: 261.186  Volume: 354.875
  Hydrophobic surface: 494.385  Hydrophilic surface: 146.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.