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NCID-ZINC01628793

 MMsINC code: MMs02274500
Type: Neutral
Formula: C22H20N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C(C3)C)cccc5)C2=O)cc1
InChI:   InChI=1/C22H20N2O3/c1-12-11-16-19(20-18(12)15-5-3-4-6-17(15)23-20)22(26)24(21(16)25)13-7-9-14(27-2)10-8-13/h3-10,12,16,19,23H,11H2,1-2H3/t12-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.8716  SlogP: 3.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136976  Sterimol/B1: 2.7292  Sterimol/B2: 2.98626  Sterimol/B3: 5.52201
  Sterimol/B4: 7.75553  Sterimol/L: 16.2198 
 
 Surface and Volume Properties
  Accessible surface: 588.185  Positive charged surface: 367.935  Negative charged surface: 215.309  Volume: 339.875
  Hydrophobic surface: 490.226  Hydrophilic surface: 97.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.