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NCID-ZINC05822823

 MMsINC code: MMs02502713
Type: Neutral
Formula: C23H20N2O2
SMILES:   O1CC2C(=NN(C2c2ccc(OC)cc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H20N2O2/c1-26-18-13-11-16(12-14-18)23-20-15-27-21-10-6-5-9-19(21)22(20)24-25(23)17-7-3-2-4-8-17/h2-14,20,23H,15H2,1H3/t20-,23+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -5.30411  SlogP: 4.7649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15186  Sterimol/B1: 2.0508  Sterimol/B2: 2.13501  Sterimol/B3: 5.94054
  Sterimol/B4: 9.41979  Sterimol/L: 16.1636 
 
 Surface and Volume Properties
  Accessible surface: 610.571  Positive charged surface: 394.062  Negative charged surface: 216.509  Volume: 352.625
  Hydrophobic surface: 580.957  Hydrophilic surface: 29.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.