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ASINEX-ZINC05042516

 MMsINC code: MMs00439489
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1CCc2c(cccc2)C1CNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H22N2O5/c1-2-27-21(26)15-7-9-16(10-8-15)23-20(25)19(24)22-13-18-17-6-4-3-5-14(17)11-12-28-18/h3-10,18H,2,11-13H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.56289  SlogP: 2.32747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227252  Sterimol/B1: 2.60846  Sterimol/B2: 4.4474  Sterimol/B3: 4.58249
  Sterimol/B4: 4.79289  Sterimol/L: 23.3564 
 
 Surface and Volume Properties
  Accessible surface: 683.911  Positive charged surface: 445.807  Negative charged surface: 238.103  Volume: 361.375
  Hydrophobic surface: 519.967  Hydrophilic surface: 163.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.