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CHEMDIV-ZINC04705518

 MMsINC code: MMs00942902
Type: Neutral
Formula: C21H18ClN3O
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(=O)C(Cc1ccccc1)=C(N2)C
InChI:   InChI=1/C21H18ClN3O/c1-13-18(12-15-6-4-3-5-7-15)21(26)25-20(23-13)19(14(2)24-25)16-8-10-17(22)11-9-16/h3-11,23H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.848 g/mol  logS: -6.25055  SlogP: 5.09429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114141  Sterimol/B1: 2.22834  Sterimol/B2: 2.99044  Sterimol/B3: 5.09737
  Sterimol/B4: 7.9407  Sterimol/L: 16.6101 
 
 Surface and Volume Properties
  Accessible surface: 603.469  Positive charged surface: 304.557  Negative charged surface: 298.912  Volume: 345.125
  Hydrophobic surface: 543.548  Hydrophilic surface: 59.921
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.