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ASINEX-ZINC04313935

 MMsINC code: MMs00324791
Type: Neutral
Formula: C22H25NO3
SMILES:   OC(=O)CCCC(=O)N1c2c(cc(cc2)C)C(CC1C)c1ccccc1
InChI:   InChI=1/C22H25NO3/c1-15-11-12-20-19(13-15)18(17-7-4-3-5-8-17)14-16(2)23(20)21(24)9-6-10-22(25)26/h3-5,7-8,11-13,16,18H,6,9-10,14H2,1-2H3,(H,25,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.27166  SlogP: 4.50702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959116  Sterimol/B1: 2.44717  Sterimol/B2: 4.03658  Sterimol/B3: 4.9505
  Sterimol/B4: 8.09833  Sterimol/L: 18.0264 
 
 Surface and Volume Properties
  Accessible surface: 616.5  Positive charged surface: 389.456  Negative charged surface: 227.044  Volume: 352
  Hydrophobic surface: 479.683  Hydrophilic surface: 136.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00324792
ASINEX-ZINC04313935