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CHEMBRIDGE-ZINC04915498

 MMsINC code: MMs00811332
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CCN(Cc1ccccc1)C)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C20H25NO2/c1-4-8-18-15-19(22-3)11-12-20(18)23-14-13-21(2)16-17-9-6-5-7-10-17/h4-7,9-12,15H,1,8,13-14,16H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.30959  SlogP: 4.20087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11511  Sterimol/B1: 2.36051  Sterimol/B2: 4.01168  Sterimol/B3: 4.26421
  Sterimol/B4: 8.36308  Sterimol/L: 16.8708 
 
 Surface and Volume Properties
  Accessible surface: 607.614  Positive charged surface: 434.521  Negative charged surface: 173.092  Volume: 338.25
  Hydrophobic surface: 545.522  Hydrophilic surface: 62.092
 
 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


MMs00811333
CHEMBRIDGE-ZINC04915498