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ASINEX-ZINC04168610

 MMsINC code: MMs00313860
Type: Neutral
Formula: C22H21N3O
SMILES:   o1c(ccc1C)C1=NNC(=Nc2c1cc(cc2)CC)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O/c1-4-16-8-11-19-18(13-16)21(20-12-7-15(3)26-20)24-25-22(23-19)17-9-5-14(2)6-10-17/h5-13H,4H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -7.406  SlogP: 4.89271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558486  Sterimol/B1: 2.85633  Sterimol/B2: 3.16821  Sterimol/B3: 4.31524
  Sterimol/B4: 8.91731  Sterimol/L: 17.0523 
 
 Surface and Volume Properties
  Accessible surface: 632.734  Positive charged surface: 382.08  Negative charged surface: 250.654  Volume: 349.375
  Hydrophobic surface: 562.088  Hydrophilic surface: 70.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.