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PUBCHEM-ZINC02953896

 MMsINC code: MMs02966059
Type: Neutral
Formula: C24H20ClN3O3
SMILES:   Clc1ccc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccccc2C)c(cnc3C)CO)cc1
InChI:   InChI=1/C24H20ClN3O3/c1-14-5-3-4-6-21(14)28-23(30)20-11-19-16(13-29)12-26-15(2)22(19)31-24(20)27-18-9-7-17(25)8-10-18/h3-12,29H,13H2,1-2H3,(H,28,30)/b27-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.895 g/mol  logS: -6.41668  SlogP: 5.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722171  Sterimol/B1: 2.46694  Sterimol/B2: 2.66982  Sterimol/B3: 4.78534
  Sterimol/B4: 9.0061  Sterimol/L: 16.0824 
 
 Surface and Volume Properties
  Accessible surface: 643.878  Positive charged surface: 387.87  Negative charged surface: 256.008  Volume: 395.25
  Hydrophobic surface: 533.205  Hydrophilic surface: 110.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.