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ASINEX-ZINC00882241

 MMsINC code: MMs00206439
Type: Neutral
Formula: C19H22N2O5
SMILES:   O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C19H22N2O5/c22-17(15-3-1-2-4-16(15)19(24)25)20-14-7-5-13(6-8-14)18(23)21-9-11-26-12-10-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,22)(H,24,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -1.84589  SlogP: 1.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901862  Sterimol/B1: 3.05366  Sterimol/B2: 4.22593  Sterimol/B3: 5.28707
  Sterimol/B4: 5.5504  Sterimol/L: 16.4961 
 
 Surface and Volume Properties
  Accessible surface: 590.902  Positive charged surface: 417.37  Negative charged surface: 173.532  Volume: 332.25
  Hydrophobic surface: 420.294  Hydrophilic surface: 170.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00206440
ASINEX-ZINC00882241