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PUBCHEM-ZINC02954611

 MMsINC code: MMs02966208
Type: Neutral
Formula: C24H20ClN3O3
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C)c(cnc3C)CO)ccc1
InChI:   InChI=1/C24H20ClN3O3/c1-14-6-8-18(9-7-14)27-23(30)21-11-20-16(13-29)12-26-15(2)22(20)31-24(21)28-19-5-3-4-17(25)10-19/h3-12,29H,13H2,1-2H3,(H,27,30)/b28-24+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.895 g/mol  logS: -6.73013  SlogP: 5.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705982  Sterimol/B1: 3.36758  Sterimol/B2: 4.62139  Sterimol/B3: 4.87788
  Sterimol/B4: 7.40926  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 649.79  Positive charged surface: 392.718  Negative charged surface: 257.072  Volume: 391
  Hydrophobic surface: 534.546  Hydrophilic surface: 115.244
 
 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.