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PHARMEK-ZINC01745106

 MMsINC code: MMs02621547
Type: Neutral
Formula: C24H18Cl2N4O
SMILES:   Clc1ccc(cc1)C=1N=C2N(N=C(N2)c2ccc(Cl)cc2)C(C=1)c1ccccc1OC
InChI:   InChI=1/C24H18Cl2N4O/c1-31-22-5-3-2-4-19(22)21-14-20(15-6-10-17(25)11-7-15)27-24-28-23(29-30(21)24)16-8-12-18(26)13-9-16/h2-14,21H,1H3,(H,27,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.341 g/mol  logS: -7.87882  SlogP: 5.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775358  Sterimol/B1: 2.29808  Sterimol/B2: 2.46187  Sterimol/B3: 6.28442
  Sterimol/B4: 11.144  Sterimol/L: 19.5962 
 
 Surface and Volume Properties
  Accessible surface: 725.392  Positive charged surface: 364.713  Negative charged surface: 360.679  Volume: 402.875
  Hydrophobic surface: 661.493  Hydrophilic surface: 63.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.