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IBS-ZINC01269531

 MMsINC code: MMs01765272
Type: Neutral
Formula: C22H21Cl2N5O3
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1NCCc1ccc(O)cc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-5-6-15(23)11-17(14)24)21(26-19)25-10-9-13-3-7-16(30)8-4-13/h3-8,11,30H,9-10,12H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.348 g/mol  logS: -5.79043  SlogP: 4.50657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761012  Sterimol/B1: 2.21176  Sterimol/B2: 3.44911  Sterimol/B3: 4.90746
  Sterimol/B4: 11.5801  Sterimol/L: 18.0765 
 
 Surface and Volume Properties
  Accessible surface: 712.236  Positive charged surface: 434.292  Negative charged surface: 277.944  Volume: 414
  Hydrophobic surface: 564.675  Hydrophilic surface: 147.561
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.