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FDA-ZINC03830585

 MMsINC code: MMs01726486
Type: Neutral
Formula: C27H22Cl2N4
SMILES:   Clc1ccc(N2C3=C\C(=N/C(C)C)\C(Nc4ccc(Cl)cc4)=CC3=Nc3c2cccc3)c
c1
InChI:   InChI=1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=159.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.407 g/mol  logS: -9.17213  SlogP: 7.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109832  Sterimol/B1: 2.21177  Sterimol/B2: 4.34927  Sterimol/B3: 6.42426
  Sterimol/B4: 9.22321  Sterimol/L: 17.3344 
 
 Surface and Volume Properties
  Accessible surface: 732.457  Positive charged surface: 376.915  Negative charged surface: 355.542  Volume: 441.375
  Hydrophobic surface: 653.78  Hydrophilic surface: 78.677
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.