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NANOSIN-ZINC04737522

 MMsINC code: MMs02209973
Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1cc2c([nH]c(C(=O)N\N=C(/C)\c3ccc(cc3)CC)c2C)cc1
InChI:   InChI=1/C20H20ClN3O/c1-4-14-5-7-15(8-6-14)13(3)23-24-20(25)19-12(2)17-11-16(21)9-10-18(17)22-19/h5-11,22H,4H2,1-3H3,(H,24,25)/b23-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -6.17103  SlogP: 4.84609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312035  Sterimol/B1: 2.47062  Sterimol/B2: 2.50844  Sterimol/B3: 3.66896
  Sterimol/B4: 9.81716  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 625.594  Positive charged surface: 322.88  Negative charged surface: 296.435  Volume: 339.875
  Hydrophobic surface: 532.713  Hydrophilic surface: 92.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.