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PUBCHEM-ZINC04238614

 MMsINC code: MMs03106238
Type: Neutral
Formula: C22H19ClN4O3
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(OCc3ccccc3)nc2)N(CCOC)C1=O
InChI:   InChI=1/C22H19ClN4O3/c1-29-12-11-27-20-18(25-19(21(27)28)16-7-9-17(23)10-8-16)13-24-22(26-20)30-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.872 g/mol  logS: -6.36443  SlogP: 4.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431751  Sterimol/B1: 2.41373  Sterimol/B2: 2.57441  Sterimol/B3: 4.81618
  Sterimol/B4: 9.73216  Sterimol/L: 21.394 
 
 Surface and Volume Properties
  Accessible surface: 703.613  Positive charged surface: 448.224  Negative charged surface: 255.389  Volume: 385.375
  Hydrophobic surface: 634.178  Hydrophilic surface: 69.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.