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ASINEX-ZINC04281973

 MMsINC code: MMs00322588
Type: Neutral
Formula: C24H21ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(OCC)cc2)cccc1
InChI:   InChI=1/C24H21ClN2O2/c1-2-28-19-13-9-17(10-14-19)24-27-22(20-5-3-4-6-23(20)29-24)15-21(26-27)16-7-11-18(25)12-8-16/h3-14,22,24H,2,15H2,1H3/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.897 g/mol  logS: -6.31582  SlogP: 6.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714492  Sterimol/B1: 2.84542  Sterimol/B2: 4.36212  Sterimol/B3: 5.62729
  Sterimol/B4: 9.60003  Sterimol/L: 16.5497 
 
 Surface and Volume Properties
  Accessible surface: 677.713  Positive charged surface: 376.155  Negative charged surface: 301.557  Volume: 383.25
  Hydrophobic surface: 627.882  Hydrophilic surface: 49.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.