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PUBCHEM-ZINC03633831

 MMsINC code: MMs03028593
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)\C=C(\C)/c1ccc(OC)cc1
InChI:   InChI=1/C22H29NO2/c1-5-23(6-2)15-16-25-22-11-7-19(8-12-22)17-18(3)20-9-13-21(24-4)14-10-20/h7-14,17H,5-6,15-16H2,1-4H3/b18-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.24253  SlogP: 4.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794113  Sterimol/B1: 2.56139  Sterimol/B2: 4.52419  Sterimol/B3: 5.17502
  Sterimol/B4: 7.51607  Sterimol/L: 16.1032 
 
 Surface and Volume Properties
  Accessible surface: 655.603  Positive charged surface: 482.849  Negative charged surface: 172.754  Volume: 368.375
  Hydrophobic surface: 600.401  Hydrophilic surface: 55.202
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03028594
PUBCHEM-ZINC03633831