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CHEMBRIDGE-ZINC01030551

 MMsINC code: MMs00652439
Type: Neutral
Formula: C22H26Cl2N4O3
SMILES:   Clc1cc(N2C(N(O)C(=O)Nc3cc(Cl)ccc3)C(N(CC(C)C)C2=O)(C)C)ccc1
InChI:   InChI=1/C22H26Cl2N4O3/c1-14(2)13-26-21(30)27(18-10-6-8-16(24)12-18)19(22(26,3)4)28(31)20(29)25-17-9-5-7-15(23)11-17/h5-12,14,19,31H,13H2,1-4H3,(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.381 g/mol  logS: -5.74057  SlogP: 5.9194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104691  Sterimol/B1: 3.47576  Sterimol/B2: 4.35081  Sterimol/B3: 5.12525
  Sterimol/B4: 8.04448  Sterimol/L: 17.8059 
 
 Surface and Volume Properties
  Accessible surface: 704.826  Positive charged surface: 359.227  Negative charged surface: 345.599  Volume: 422.25
  Hydrophobic surface: 573.912  Hydrophilic surface: 130.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.