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ASINEX-ZINC01738389

 MMsINC code: MMs00255981
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1cc(ccc1)C
InChI:   InChI=1/C22H24N2O4/c1-3-27-22(26)20(12-16-13-23-19-10-5-4-9-18(16)19)24-21(25)14-28-17-8-6-7-15(2)11-17/h4-11,13,20,23H,3,12,14H2,1-2H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.9364  SlogP: 3.14569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085269  Sterimol/B1: 2.44669  Sterimol/B2: 3.78936  Sterimol/B3: 3.91699
  Sterimol/B4: 11.2531  Sterimol/L: 17.525 
 
 Surface and Volume Properties
  Accessible surface: 685.497  Positive charged surface: 428.617  Negative charged surface: 253.978  Volume: 374
  Hydrophobic surface: 548.091  Hydrophilic surface: 137.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.