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PUBCHEM-ZINC05631378

 MMsINC code: MMs03329339
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccccc1CC(n1nnc2c1cccc2)(C(O)c1ccccc1)C=C
InChI:   InChI=1/C23H20ClN3O/c1-2-23(16-18-12-6-7-13-19(18)24,22(28)17-10-4-3-5-11-17)27-21-15-9-8-14-20(21)25-26-27/h2-15,22,28H,1,16H2/t22-,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.67592  SlogP: 5.34927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46695  Sterimol/B1: 2.19294  Sterimol/B2: 6.20141  Sterimol/B3: 6.7058
  Sterimol/B4: 8.09839  Sterimol/L: 12.5198 
 
 Surface and Volume Properties
  Accessible surface: 577.023  Positive charged surface: 289.016  Negative charged surface: 288.007  Volume: 366.5
  Hydrophobic surface: 510.129  Hydrophilic surface: 66.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.