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ENAMINE-ZINC03314080

 MMsINC code: MMs01365804
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(CC(OC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)=O)c1ccc(cc1)C#N
InChI:   InChI=1/C25H22N2O4/c1-17-8-9-18(2)22(14-17)27-25(29)24(20-6-4-3-5-7-20)31-23(28)16-30-21-12-10-19(15-26)11-13-21/h3-14,24H,16H2,1-2H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.59308  SlogP: 4.57262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972542  Sterimol/B1: 2.44263  Sterimol/B2: 3.29812  Sterimol/B3: 6.66924
  Sterimol/B4: 9.86736  Sterimol/L: 20.8682 
 
 Surface and Volume Properties
  Accessible surface: 740.711  Positive charged surface: 415.386  Negative charged surface: 325.325  Volume: 405.375
  Hydrophobic surface: 599.594  Hydrophilic surface: 141.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.