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CHEMDIV-ZINC03648818

 MMsINC code: MMs00913824
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(OCC(=O)Nc2cc3c(nc(N4CCCCC4)cc3C)cc2)cc1
InChI:   InChI=1/C23H24ClN3O2/c1-16-13-22(27-11-3-2-4-12-27)26-21-10-7-18(14-20(16)21)25-23(28)15-29-19-8-5-17(24)6-9-19/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.22126  SlogP: 5.20442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164232  Sterimol/B1: 2.24449  Sterimol/B2: 2.82126  Sterimol/B3: 3.60448
  Sterimol/B4: 7.53119  Sterimol/L: 23.5825 
 
 Surface and Volume Properties
  Accessible surface: 706.244  Positive charged surface: 434.992  Negative charged surface: 266.581  Volume: 387.875
  Hydrophobic surface: 627.036  Hydrophilic surface: 79.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.