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ENAMINE-ZINC03264771

 MMsINC code: MMs01338958
Type: Neutral
Formula: C25H22N2O4
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O
InChI:   InChI=1/C25H22N2O4/c1-3-17-10-12-18(13-11-17)26-24(28)16(2)31-25(29)20-15-22(23-9-6-14-30-23)27-21-8-5-4-7-19(20)21/h4-16H,3H2,1-2H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -7.63056  SlogP: 5.24117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027707  Sterimol/B1: 3.56452  Sterimol/B2: 3.87208  Sterimol/B3: 6.49688
  Sterimol/B4: 6.74284  Sterimol/L: 20.4093 
 
 Surface and Volume Properties
  Accessible surface: 725.306  Positive charged surface: 410.559  Negative charged surface: 309.673  Volume: 399.75
  Hydrophobic surface: 597.178  Hydrophilic surface: 128.128
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.