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PUBCHEM-ZINC06264098

 MMsINC code: MMs03646186
Type: Neutral
Formula: C24H24ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCCCCCC)cc1
InChI:   InChI=1/C24H24ClN3O/c1-2-3-4-5-14-29-20-12-8-17(9-13-20)21-15-23(28-24(27)22(21)16-26)18-6-10-19(25)11-7-18/h6-13,15H,2-5,14H2,1H3,(H2,27,28)

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Potential Energy
Epot(MMFF94)=85.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.929 g/mol  logS: -8.19068  SlogP: 6.48198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176938  Sterimol/B1: 2.91498  Sterimol/B2: 3.77552  Sterimol/B3: 6.00188
  Sterimol/B4: 7.70984  Sterimol/L: 22.011 
 
 Surface and Volume Properties
  Accessible surface: 737.671  Positive charged surface: 425.927  Negative charged surface: 301.185  Volume: 401.875
  Hydrophobic surface: 572.3  Hydrophilic surface: 165.371
 
 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.