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NCID-ZINC01689674

 MMsINC code: MMs02322130
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)\C=C(\C#N)/c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.67219  SlogP: 4.47998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925725  Sterimol/B1: 2.55457  Sterimol/B2: 5.39154  Sterimol/B3: 5.45802
  Sterimol/B4: 6.62107  Sterimol/L: 17.5815 
 
 Surface and Volume Properties
  Accessible surface: 662.445  Positive charged surface: 457.431  Negative charged surface: 205.014  Volume: 368.625
  Hydrophobic surface: 528.428  Hydrophilic surface: 134.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02322131
NCID-ZINC01689674