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ASINEX-ZINC04860916

 MMsINC code: MMs00387611
Type: Neutral
Formula: C22H31N3O4
SMILES:   O1CCOCC1CN(CC1=Cc2c(NC1=O)c(cc(c2)C)C)C(=O)N(CC)CC
InChI:   InChI=1/C22H31N3O4/c1-5-24(6-2)22(27)25(13-19-14-28-7-8-29-19)12-18-11-17-10-15(3)9-16(4)20(17)23-21(18)26/h9-11,19H,5-8,12-14H2,1-4H3,(H,23,26)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.74952  SlogP: 2.81814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988659  Sterimol/B1: 2.23504  Sterimol/B2: 5.4896  Sterimol/B3: 6.20636
  Sterimol/B4: 6.38184  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 652.547  Positive charged surface: 482.696  Negative charged surface: 169.852  Volume: 394.375
  Hydrophobic surface: 542.957  Hydrophilic surface: 109.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.