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PUBCHEM-ZINC05389871

 MMsINC code: MMs03255606
Type: Neutral
Formula: C20H23ClN4O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NN3CCN(CC3)CCO)c2cc1
InChI:   InChI=1/C20H23ClN4O2/c1-27-15-3-5-18-17(13-15)20(16-4-2-14(21)12-19(16)22-18)23-25-8-6-24(7-9-25)10-11-26/h2-5,12-13,26H,6-11H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=206.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.883 g/mol  logS: -3.83672  SlogP: 2.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680266  Sterimol/B1: 2.52585  Sterimol/B2: 3.33623  Sterimol/B3: 3.77859
  Sterimol/B4: 11.2559  Sterimol/L: 16.2692 
 
 Surface and Volume Properties
  Accessible surface: 634.615  Positive charged surface: 434.866  Negative charged surface: 190.579  Volume: 356.625
  Hydrophobic surface: 530.975  Hydrophilic surface: 103.64
 
 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


MMs03255607
PUBCHEM-ZINC05389871