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PUBCHEM-ZINC05695316

 MMsINC code: MMs03351344
Type: Neutral
Formula: C23H20ClN4O2+
SMILES:   Clc1ccc(-n2cc(OC(=O)CC)c3c2nc([n+]2c4c([nH]c23)cccc4)CC)cc1
InChI:   InChI=1/C23H19ClN4O2/c1-3-19-26-22-21(23-25-16-7-5-6-8-17(16)28(19)23)18(30-20(29)4-2)13-27(22)15-11-9-14(24)10-12-15/h5-13H,3-4H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=122.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.892 g/mol  logS: -7.81529  SlogP: 4.77667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440898  Sterimol/B1: 2.09313  Sterimol/B2: 4.53312  Sterimol/B3: 5.52281
  Sterimol/B4: 9.85238  Sterimol/L: 15.0605 
 
 Surface and Volume Properties
  Accessible surface: 678.724  Positive charged surface: 392.792  Negative charged surface: 285.933  Volume: 384
  Hydrophobic surface: 548.303  Hydrophilic surface: 130.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.