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PUBCHEM-ZINC04238961

 MMsINC code: MMs03106531
Type: Neutral
Formula: C22H18ClN5O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2cc(OC)ccc2)N(C1=O)C1CC1
InChI:   InChI=1/C22H18ClN5O2/c1-30-17-4-2-3-15(11-17)25-22-24-12-18-20(27-22)28(16-9-10-16)21(29)19(26-18)13-5-7-14(23)8-6-13/h2-8,11-12,16H,9-10H2,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.872 g/mol  logS: -6.62659  SlogP: 4.512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248693  Sterimol/B1: 2.61577  Sterimol/B2: 3.38526  Sterimol/B3: 3.91838
  Sterimol/B4: 9.02586  Sterimol/L: 19.1848 
 
 Surface and Volume Properties
  Accessible surface: 690.274  Positive charged surface: 426.154  Negative charged surface: 264.12  Volume: 377.125
  Hydrophobic surface: 561.949  Hydrophilic surface: 128.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.