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ASINEX-ZINC00850329

 MMsINC code: MMs00192143
Type: Neutral
Formula: C22H21N3O4
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(N2CCOCC2)c1
InChI:   InChI=1/C22H21N3O4/c26-21-14-3-1-2-4-15(14)22-19-18(21)16(24-5-9-27-10-6-24)13-17(20(19)23-29-22)25-7-11-28-12-8-25/h1-4,13H,5-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=280.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.13818  SlogP: 2.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103005  Sterimol/B1: 3.02258  Sterimol/B2: 3.57382  Sterimol/B3: 3.58856
  Sterimol/B4: 8.88825  Sterimol/L: 15.7809 
 
 Surface and Volume Properties
  Accessible surface: 615.223  Positive charged surface: 450.999  Negative charged surface: 158.689  Volume: 358.875
  Hydrophobic surface: 510.363  Hydrophilic surface: 104.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.