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AURORAFEINCHEMIE-ZINC06420634

 MMsINC code: MMs00476932
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(OCC(=O)NC(Cc2ccccc2)c2[nH]c3c(n2)cccc3)cc1C
InChI:   InChI=1/C24H22ClN3O2/c1-16-13-18(11-12-19(16)25)30-15-23(29)26-22(14-17-7-3-2-4-8-17)24-27-20-9-5-6-10-21(20)28-24/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.35138  SlogP: 5.09919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355689  Sterimol/B1: 2.46318  Sterimol/B2: 4.54153  Sterimol/B3: 4.54833
  Sterimol/B4: 7.75052  Sterimol/L: 19.8788 
 
 Surface and Volume Properties
  Accessible surface: 702.116  Positive charged surface: 392.073  Negative charged surface: 310.043  Volume: 394.5
  Hydrophobic surface: 641.208  Hydrophilic surface: 60.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.