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PUBCHEM-ZINC06136326

 MMsINC code: MMs03556730
Type: Neutral
Formula: C24H23ClN4O3
SMILES:   Clc1cc(N=Nc2cc(\C=N\c3ccc(N4CCOCC4)cc3)c(O)c(OC)c2)ccc1
InChI:   InChI=1/C24H23ClN4O3/c1-31-23-15-21(28-27-20-4-2-3-18(25)14-20)13-17(24(23)30)16-26-19-5-7-22(8-6-19)29-9-11-32-12-10-29/h2-8,13-16,30H,9-12H2,1H3/b26-16+,28-27+

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Potential Energy
Epot(MMFF94)=186.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -5.84403  SlogP: 6.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114541  Sterimol/B1: 2.56714  Sterimol/B2: 2.64398  Sterimol/B3: 3.537
  Sterimol/B4: 11.3824  Sterimol/L: 22.6725 
 
 Surface and Volume Properties
  Accessible surface: 765.567  Positive charged surface: 498.022  Negative charged surface: 267.545  Volume: 419.875
  Hydrophobic surface: 682.491  Hydrophilic surface: 83.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.