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PUBCHEM-ZINC04238202

 MMsINC code: MMs03105890
Type: Neutral
Formula: C22H20ClN5O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)N(C)C)N(Cc2cc(OC)ccc2)C1=O
InChI:   InChI=1/C22H20ClN5O2/c1-27(2)22-24-12-18-20(26-22)28(13-14-5-4-6-17(11-14)30-3)21(29)19(25-18)15-7-9-16(23)10-8-15/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.888 g/mol  logS: -6.1492  SlogP: 4.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115849  Sterimol/B1: 2.34341  Sterimol/B2: 3.57042  Sterimol/B3: 4.61221
  Sterimol/B4: 10.5876  Sterimol/L: 17.4395 
 
 Surface and Volume Properties
  Accessible surface: 670.669  Positive charged surface: 456.017  Negative charged surface: 214.652  Volume: 388
  Hydrophobic surface: 608.483  Hydrophilic surface: 62.186
 
 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.