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PUBCHEM-ZINC02070360

 MMsINC code: MMs02869294
Type: Neutral
Formula: C22H26Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(=O)N\N=C\c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C22H26Cl2N2O2/c1-21(2,3)16-9-13(10-17(19(16)27)22(4,5)6)12-25-26-20(28)15-8-7-14(23)11-18(15)24/h7-12,27H,1-6H3,(H,26,28)/b25-12+

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Potential Energy
Epot(MMFF94)=150.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.368 g/mol  logS: -8.05704  SlogP: 6.0579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378299  Sterimol/B1: 2.237  Sterimol/B2: 3.61668  Sterimol/B3: 3.63601
  Sterimol/B4: 9.59679  Sterimol/L: 19.0282 
 
 Surface and Volume Properties
  Accessible surface: 699.793  Positive charged surface: 373.95  Negative charged surface: 325.844  Volume: 398.75
  Hydrophobic surface: 520.748  Hydrophilic surface: 179.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.