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CHEMBLOCK-ZINC04722246

 MMsINC code: MMs00573658
Type: Neutral
Formula: C23H15N3O2
SMILES:   Oc1ccc(cc1)C1=CC=2N(N=C1c1ccccc1)C(=O)c1c(N=2)cccc1
InChI:   InChI=1/C23H15N3O2/c27-17-12-10-15(11-13-17)19-14-21-24-20-9-5-4-8-18(20)23(28)26(21)25-22(19)16-6-2-1-3-7-16/h1-14,27H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.392 g/mol  logS: -6.4616  SlogP: 4.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392686  Sterimol/B1: 2.86193  Sterimol/B2: 2.95703  Sterimol/B3: 3.98602
  Sterimol/B4: 8.10131  Sterimol/L: 16.721 
 
 Surface and Volume Properties
  Accessible surface: 596.893  Positive charged surface: 334.751  Negative charged surface: 262.142  Volume: 338.875
  Hydrophobic surface: 474.087  Hydrophilic surface: 122.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.