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CHEMBLOCK-ZINC04539594

 MMsINC code: MMs00555851
Type: Neutral
Formula: C21H18N2O2
SMILES:   Oc1ccccc1C(=O)N\N=C\C=1C2CC(C=C2)C=1c1ccccc1
InChI:   InChI=1/C21H18N2O2/c24-19-9-5-4-8-17(19)21(25)23-22-13-18-15-10-11-16(12-15)20(18)14-6-2-1-3-7-14/h1-11,13,15-16,24H,12H2,(H,23,25)/b22-13+/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -4.84633  SlogP: 3.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063122  Sterimol/B1: 2.40774  Sterimol/B2: 3.43011  Sterimol/B3: 3.66683
  Sterimol/B4: 8.38206  Sterimol/L: 15.8796 
 
 Surface and Volume Properties
  Accessible surface: 578.572  Positive charged surface: 378.002  Negative charged surface: 200.57  Volume: 323.125
  Hydrophobic surface: 465.891  Hydrophilic surface: 112.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.