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ENAMINE-ZINC03205301

 MMsINC code: MMs01305665
Type: Neutral
Formula: C27H20Cl2N4O3
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n(c2nc3c(nc2c1C(OCC)=O)cccc3)Cc1ccccc1
InChI:   InChI=1/C27H20Cl2N4O3/c1-2-36-27(35)22-23-25(31-21-11-7-6-10-20(21)30-23)33(15-16-8-4-3-5-9-16)24(22)32-26(34)18-13-12-17(28)14-19(18)29/h3-14H,2,15H2,1H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.388 g/mol  logS: -8.77308  SlogP: 6.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205241  Sterimol/B1: 2.01145  Sterimol/B2: 2.4556  Sterimol/B3: 8.76247
  Sterimol/B4: 11.0607  Sterimol/L: 19.3886 
 
 Surface and Volume Properties
  Accessible surface: 789.057  Positive charged surface: 389.892  Negative charged surface: 399.165  Volume: 459.125
  Hydrophobic surface: 677.212  Hydrophilic surface: 111.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.