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ASINEX-ZINC00234721

 MMsINC code: MMs00095464
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(Cc1ccccc1)(Cc1ccccc1)C(=O)NNc1ccccc1
InChI:   InChI=1/C22H22N2O2/c25-21(24-23-20-14-8-3-9-15-20)22(26,16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15,23,26H,16-17H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -4.74046  SlogP: 3.34614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118765  Sterimol/B1: 3.42806  Sterimol/B2: 4.23309  Sterimol/B3: 4.87487
  Sterimol/B4: 5.24808  Sterimol/L: 16.9088 
 
 Surface and Volume Properties
  Accessible surface: 590.493  Positive charged surface: 346.817  Negative charged surface: 243.677  Volume: 350.25
  Hydrophobic surface: 527.005  Hydrophilic surface: 63.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.