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CHEMDIV-ZINC05028525

 MMsINC code: MMs00980055
Type: Neutral
Formula: C23H26N2O3
SMILES:   o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H26N2O3/c1-2-27-21-13-11-19(12-14-21)22-17-20(25-28-22)9-6-10-23(26)24-16-15-18-7-4-3-5-8-18/h3-5,7-8,11-14,17H,2,6,9-10,15-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.07758  SlogP: 4.42184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283696  Sterimol/B1: 3.15622  Sterimol/B2: 3.22966  Sterimol/B3: 4.51601
  Sterimol/B4: 6.04045  Sterimol/L: 25.4906 
 
 Surface and Volume Properties
  Accessible surface: 733.999  Positive charged surface: 474.402  Negative charged surface: 259.597  Volume: 384.375
  Hydrophobic surface: 632.793  Hydrophilic surface: 101.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.