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ASINEX-ZINC02302615

 MMsINC code: MMs00268316
Type: Neutral
Formula: C22H21NO3
SMILES:   O=C1N(CCCCO)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C22H21NO3/c24-12-6-5-11-23-21(25)19-17-13-7-1-2-8-14(13)18(20(19)22(23)26)16-10-4-3-9-15(16)17/h1-4,7-10,17-20,24H,5-6,11-12H2/t17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.55989  SlogP: 2.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123194  Sterimol/B1: 2.2531  Sterimol/B2: 3.30846  Sterimol/B3: 4.69426
  Sterimol/B4: 7.97618  Sterimol/L: 16.8006 
 
 Surface and Volume Properties
  Accessible surface: 593.999  Positive charged surface: 370.814  Negative charged surface: 223.185  Volume: 331.125
  Hydrophobic surface: 470.928  Hydrophilic surface: 123.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.