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NCID-ZINC04706227

 MMsINC code: MMs02394854
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCN(CC)CC)c1ccc(cc1)\C=C/c1ccccc1
InChI:   InChI=1/C20H25NO/c1-3-21(4-2)16-17-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.86175  SlogP: 4.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684891  Sterimol/B1: 2.56484  Sterimol/B2: 4.29431  Sterimol/B3: 4.97175
  Sterimol/B4: 5.98195  Sterimol/L: 15.3846 
 
 Surface and Volume Properties
  Accessible surface: 582.829  Positive charged surface: 398.064  Negative charged surface: 184.765  Volume: 324.75
  Hydrophobic surface: 536.811  Hydrophilic surface: 46.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02394855
NCID-ZINC04706227