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ENAMINE-ZINC04775548

MMsINC code: MMs01551720

Type: Neutral
Formula: C21H19NO3
SMILES:   O(C)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)cc(OC)c1
InChI:   InChI=1/C21H19NO3/c1-24-19-12-18(13-20(14-19)25-2)22-21(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.88201  SlogP: 4.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125433  Sterimol/B1: 2.19938  Sterimol/B2: 2.49477  Sterimol/B3: 3.45467
  Sterimol/B4: 6.79346  Sterimol/L: 19.633 
 
 Surface and Volume Properties
  Accessible surface: 608.799  Positive charged surface: 373.867  Negative charged surface: 223.561  Volume: 328.5
  Hydrophobic surface: 548.935  Hydrophilic surface: 59.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.