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CHEMBRIDGE-ZINC00209624

 MMsINC code: MMs00595906
Type: Neutral
Formula: C22H20N2O2
SMILES:   O=C(N(C(=O)c1cc(ccc1)C)c1ncccc1C)c1cc(ccc1)C
InChI:   InChI=1/C22H20N2O2/c1-15-7-4-10-18(13-15)21(25)24(20-17(3)9-6-12-23-20)22(26)19-11-5-8-16(2)14-19/h4-14H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.56552  SlogP: 4.49406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945716  Sterimol/B1: 2.63029  Sterimol/B2: 3.58667  Sterimol/B3: 5.16162
  Sterimol/B4: 7.31585  Sterimol/L: 16.5587 
 
 Surface and Volume Properties
  Accessible surface: 573.18  Positive charged surface: 339.869  Negative charged surface: 233.311  Volume: 338
  Hydrophobic surface: 509.199  Hydrophilic surface: 63.981
 
 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.