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NCID-ZINC03842870

 MMsINC code: MMs02381116
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1C(CC(=C)C1=O)(CN1C=C(C)C(=O)NC1=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H20N2O4/c1-15-12-23(29-21(15)27,14-25-13-16(2)20(26)24-22(25)28)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,13H,1,12,14H2,2H3,(H,24,26,28)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.46304  SlogP: 3.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943115  Sterimol/B1: 2.226  Sterimol/B2: 2.49047  Sterimol/B3: 6.25913
  Sterimol/B4: 6.41818  Sterimol/L: 18.7989 
 
 Surface and Volume Properties
  Accessible surface: 619.556  Positive charged surface: 317.26  Negative charged surface: 291.915  Volume: 364.375
  Hydrophobic surface: 446.675  Hydrophilic surface: 172.881
 
 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.