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ENAMINE-ZINC05557856

 MMsINC code: MMs01621484
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC(CC(=O)NC1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H26N2O2/c25-21(23-19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)24-22(26)18-12-6-2-7-13-18/h1-2,4-7,10-13,19-20H,3,8-9,14-16H2,(H,23,25)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.82454  SlogP: 4.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107206  Sterimol/B1: 2.40661  Sterimol/B2: 3.31023  Sterimol/B3: 4.24044
  Sterimol/B4: 11.2474  Sterimol/L: 15.4422 
 
 Surface and Volume Properties
  Accessible surface: 659.619  Positive charged surface: 423.7  Negative charged surface: 235.919  Volume: 360.25
  Hydrophobic surface: 601.372  Hydrophilic surface: 58.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.