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ENAMINE-ZINC05391398

 MMsINC code: MMs01608891
Type: Neutral
Formula: C22H24N2O4
SMILES:   o1nc(CC)c(C(OCC(=O)c2cc(n(Cc3ccccc3)c2C)C)=O)c1C
InChI:   InChI=1/C22H24N2O4/c1-5-19-21(16(4)28-23-19)22(26)27-13-20(25)18-11-14(2)24(15(18)3)12-17-9-7-6-8-10-17/h6-11H,5,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.07267  SlogP: 4.31813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102542  Sterimol/B1: 2.56755  Sterimol/B2: 2.69762  Sterimol/B3: 6.16326
  Sterimol/B4: 7.538  Sterimol/L: 17.882 
 
 Surface and Volume Properties
  Accessible surface: 676.33  Positive charged surface: 385.892  Negative charged surface: 290.438  Volume: 375.25
  Hydrophobic surface: 553.693  Hydrophilic surface: 122.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.