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ASINEX-ZINC04970806

 MMsINC code: MMs00418654
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2c(N(CC(=O)Nc3cc4OCCOc4cc3)C(=O)C1CC)cc(cc2)C
InChI:   InChI=1/C21H22N2O5/c1-3-16-21(25)23(15-10-13(2)4-6-17(15)28-16)12-20(24)22-14-5-7-18-19(11-14)27-9-8-26-18/h4-7,10-11,16H,3,8-9,12H2,1-2H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.92913  SlogP: 2.90892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134089  Sterimol/B1: 2.25572  Sterimol/B2: 3.21542  Sterimol/B3: 5.42028
  Sterimol/B4: 9.49138  Sterimol/L: 16.0756 
 
 Surface and Volume Properties
  Accessible surface: 637.919  Positive charged surface: 433.529  Negative charged surface: 204.39  Volume: 355.875
  Hydrophobic surface: 515.126  Hydrophilic surface: 122.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.