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ENAMINE-ZINC06344217

 MMsINC code: MMs01661987
Type: Neutral
Formula: C26H29NO4
SMILES:   O=C1N(CC(C1)C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O)Cc1ccccc1
InChI:   InChI=1/C26H29NO4/c28-24(22-13-11-21(12-14-22)20-9-5-2-6-10-20)18-31-26(30)23-15-25(29)27(17-23)16-19-7-3-1-4-8-19/h1,3-4,7-8,11-14,20,23H,2,5-6,9-10,15-18H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -6.66766  SlogP: 4.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475119  Sterimol/B1: 2.35229  Sterimol/B2: 3.83584  Sterimol/B3: 3.84497
  Sterimol/B4: 9.21046  Sterimol/L: 19.2797 
 
 Surface and Volume Properties
  Accessible surface: 731.335  Positive charged surface: 490.622  Negative charged surface: 240.714  Volume: 416.875
  Hydrophobic surface: 629.119  Hydrophilic surface: 102.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.