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CHEMBRIDGE-ZINC02875486

 MMsINC code: MMs00731682
Type: Neutral
Formula: C23H24ClN5O6
SMILES:   Clc1cc(C=2NOC(C=2)C(=O)Nc2nn(CC(=O)NCc3occc3)c(c2)C)c(OC)cc1
OC
InChI:   InChI=1/C23H24ClN5O6/c1-13-7-21(27-29(13)12-22(30)25-11-14-5-4-6-34-14)26-23(31)20-9-17(28-35-20)15-8-16(24)19(33-3)10-18(15)32-2/h4-10,20,28H,11-12H2,1-3H3,(H,25,30)(H,26,27,31)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=128.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.927 g/mol  logS: -5.3968  SlogP: 3.18732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440708  Sterimol/B1: 2.45683  Sterimol/B2: 3.00124  Sterimol/B3: 5.22798
  Sterimol/B4: 9.54484  Sterimol/L: 22.6255 
 
 Surface and Volume Properties
  Accessible surface: 824.096  Positive charged surface: 507.877  Negative charged surface: 316.219  Volume: 441.75
  Hydrophobic surface: 624.687  Hydrophilic surface: 199.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.