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ASINEX-ZINC01329929

 MMsINC code: MMs00236918
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)Nc2ccc(cc2)C)ccc1C
InChI:   InChI=1/C20H22ClN3O2/c1-13-5-8-15(9-6-13)23-20(26)24-11-3-4-18(24)19(25)22-16-10-7-14(2)17(21)12-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -5.23969  SlogP: 4.59184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834926  Sterimol/B1: 2.25388  Sterimol/B2: 3.88628  Sterimol/B3: 4.09147
  Sterimol/B4: 10.3661  Sterimol/L: 16.5772 
 
 Surface and Volume Properties
  Accessible surface: 655.167  Positive charged surface: 392.633  Negative charged surface: 262.535  Volume: 351.5
  Hydrophobic surface: 603.853  Hydrophilic surface: 51.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.