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OTAVA-ZINC01994184

 MMsINC code: MMs02579484
Type: Neutral
Formula: C17H20N2O3
SMILES:   O=C1N=C(C=C(N1Cc1ccc(cc1)C(OC(C)C)=O)C)C
InChI:   InChI=1/C17H20N2O3/c1-11(2)22-16(20)15-7-5-14(6-8-15)10-19-13(4)9-12(3)18-17(19)21/h5-9,11H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.67818  SlogP: 3.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118356  Sterimol/B1: 2.30564  Sterimol/B2: 3.86338  Sterimol/B3: 4.81845
  Sterimol/B4: 6.56053  Sterimol/L: 17.0066 
 
 Surface and Volume Properties
  Accessible surface: 566.737  Positive charged surface: 346.105  Negative charged surface: 220.631  Volume: 299.375
  Hydrophobic surface: 425.221  Hydrophilic surface: 141.516
 
 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.