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CHEMBRIDGE-ZINC04986106

 MMsINC code: MMs00819848
Type: Neutral
Formula: C20H23NO
SMILES:   O(CCN(CC=C)CC=C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H23NO/c1-3-14-21(15-4-2)16-17-22-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h3-13H,1-2,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.75199  SlogP: 4.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317393  Sterimol/B1: 2.10749  Sterimol/B2: 2.74837  Sterimol/B3: 4.10331
  Sterimol/B4: 8.07275  Sterimol/L: 18.2494 
 
 Surface and Volume Properties
  Accessible surface: 603.728  Positive charged surface: 355.894  Negative charged surface: 236.152  Volume: 320.625
  Hydrophobic surface: 503.328  Hydrophilic surface: 100.4
 
 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


MMs00819849
CHEMBRIDGE-ZINC04986106