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NANOSIN-ZINC04737381

 MMsINC code: MMs02209888
Type: Neutral
Formula: C20H26ClN7O
SMILES:   Clc1cc(\C=N\Nc2nc(nc(n2)N2CCCCC2)N2CCCCC2)c(O)cc1
InChI:   InChI=1/C20H26ClN7O/c21-16-7-8-17(29)15(13-16)14-22-26-18-23-19(27-9-3-1-4-10-27)25-20(24-18)28-11-5-2-6-12-28/h7-8,13-14,29H,1-6,9-12H2,(H,23,24,25,26)/b22-14+

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Potential Energy
Epot(MMFF94)=74.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.929 g/mol  logS: -5.61291  SlogP: 3.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282512  Sterimol/B1: 2.81354  Sterimol/B2: 3.41825  Sterimol/B3: 4.57964
  Sterimol/B4: 8.87768  Sterimol/L: 18.8449 
 
 Surface and Volume Properties
  Accessible surface: 690.191  Positive charged surface: 493.511  Negative charged surface: 196.68  Volume: 387.625
  Hydrophobic surface: 567.147  Hydrophilic surface: 123.044
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.