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ASINEX-ZINC04954471

 MMsINC code: MMs00412762
Type: Neutral
Formula: C19H22N2O5
SMILES:   O1CCN(CC1)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1C(O)=O
InChI:   InChI=1/C19H22N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h5-6,11,13-14H,1-4,7-10H2,(H,24,25)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -3.3012  SlogP: 1.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043612  Sterimol/B1: 2.896  Sterimol/B2: 3.56658  Sterimol/B3: 3.58811
  Sterimol/B4: 7.0055  Sterimol/L: 16.8844 
 
 Surface and Volume Properties
  Accessible surface: 574.697  Positive charged surface: 422.423  Negative charged surface: 152.275  Volume: 327.5
  Hydrophobic surface: 412.746  Hydrophilic surface: 161.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.