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PUBCHEM-ZINC00718756

MMsINC code: MMs02732830

Type: Neutral
Formula: C21H21ClF2N6O2
SMILES:   ClC(F)(F)Oc1ccc(Nc2nc(nc(n2)NCc2ccccc2)N2CCOCC2)cc1
InChI:   InChI=1/C21H21ClF2N6O2/c22-21(23,24)32-17-8-6-16(7-9-17)26-19-27-18(25-14-15-4-2-1-3-5-15)28-20(29-19)30-10-12-31-13-11-30/h1-9H,10-14H2,(H2,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.888 g/mol  logS: -7.28991  SlogP: 4.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685422  Sterimol/B1: 2.41415  Sterimol/B2: 3.6385  Sterimol/B3: 3.96384
  Sterimol/B4: 11.9633  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 729.169  Positive charged surface: 428.605  Negative charged surface: 300.564  Volume: 399.125
  Hydrophobic surface: 481.651  Hydrophilic surface: 247.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.