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PUBCHEM-ZINC05100083

 MMsINC code: MMs03200008
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)N(Cc1n(ccc1)Cc1ccccc1)CCCCC
InChI:   InChI=1/C26H32N2O3/c1-4-5-9-16-28(26(29)24-15-14-23(30-2)18-25(24)31-3)20-22-13-10-17-27(22)19-21-11-7-6-8-12-21/h6-8,10-15,17-18H,4-5,9,16,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.11115  SlogP: 5.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976608  Sterimol/B1: 2.49937  Sterimol/B2: 3.70032  Sterimol/B3: 4.86151
  Sterimol/B4: 12.3177  Sterimol/L: 19.0114 
 
 Surface and Volume Properties
  Accessible surface: 747.88  Positive charged surface: 525.064  Negative charged surface: 222.817  Volume: 434.625
  Hydrophobic surface: 663.813  Hydrophilic surface: 84.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.