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CHEMDIV-ZINC05235820

 MMsINC code: MMs00995552
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)NCCCc1nc2c(n1CCCOc1ccccc1C)cccc2
InChI:   InChI=1/C25H27N3O3/c1-19-9-2-5-12-22(19)30-18-8-16-28-21-11-4-3-10-20(21)27-24(28)14-6-15-26-25(29)23-13-7-17-31-23/h2-5,7,9-13,17H,6,8,14-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.66621  SlogP: 5.03579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148116  Sterimol/B1: 2.24786  Sterimol/B2: 4.76965  Sterimol/B3: 6.24842
  Sterimol/B4: 9.39626  Sterimol/L: 17.981 
 
 Surface and Volume Properties
  Accessible surface: 772.295  Positive charged surface: 466.196  Negative charged surface: 306.099  Volume: 418.375
  Hydrophobic surface: 688.333  Hydrophilic surface: 83.962
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.