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PUBCHEM-ZINC03050697

 MMsINC code: MMs02986406
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(CC=C)c1ccccc1\C=N\NC(=O)COc1ccc(cc1)CCCC
InChI:   InChI=1/C22H26N2O3/c1-3-5-8-18-11-13-20(14-12-18)27-17-22(25)24-23-16-19-9-6-7-10-21(19)26-15-4-2/h4,6-7,9-14,16H,2-3,5,8,15,17H2,1H3,(H,24,25)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -6.18116  SlogP: 4.12307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180846  Sterimol/B1: 2.11179  Sterimol/B2: 4.69914  Sterimol/B3: 4.75964
  Sterimol/B4: 6.69593  Sterimol/L: 22.9831 
 
 Surface and Volume Properties
  Accessible surface: 721.888  Positive charged surface: 478.036  Negative charged surface: 243.852  Volume: 377.5
  Hydrophobic surface: 564.591  Hydrophilic surface: 157.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.