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PUBCHEM-ZINC06424639

 MMsINC code: MMs03724296
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(NC1c1ccc(OCCCCCCCc2onc(c2)C)cc1)CC
InChI:   InChI=1/C22H32N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19,22-23H,3-9,14,16H2,1-2H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.45473  SlogP: 5.04749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178219  Sterimol/B1: 2.23138  Sterimol/B2: 2.54707  Sterimol/B3: 4.77175
  Sterimol/B4: 7.79103  Sterimol/L: 25.3268 
 
 Surface and Volume Properties
  Accessible surface: 752.228  Positive charged surface: 534.678  Negative charged surface: 217.55  Volume: 389.625
  Hydrophobic surface: 670.969  Hydrophilic surface: 81.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.