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NCID-ZINC06007033

 MMsINC code: MMs02516328
Type: Neutral
Formula: C23H24Cl2N6O2
SMILES:   Clc1nc(nc(NCC2(CC(OCc3ccccc3)C2)CO)c1N=Nc1ccc(Cl)cc1)N
InChI:   InChI=1/C23H24Cl2N6O2/c24-16-6-8-17(9-7-16)30-31-19-20(25)28-22(26)29-21(19)27-13-23(14-32)10-18(11-23)33-12-15-4-2-1-3-5-15/h1-9,18,32H,10-14H2,(H3,26,27,28,29)/b31-30-/t18-,23+

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Potential Energy
Epot(MMFF94)=123.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.391 g/mol  logS: -6.60199  SlogP: 5.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788956  Sterimol/B1: 3.39949  Sterimol/B2: 3.96564  Sterimol/B3: 5.61942
  Sterimol/B4: 6.54256  Sterimol/L: 22.2031 
 
 Surface and Volume Properties
  Accessible surface: 769.512  Positive charged surface: 368.696  Negative charged surface: 317.849  Volume: 435.25
  Hydrophobic surface: 611.572  Hydrophilic surface: 157.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.