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ENAMINE-ZINC02651815

 MMsINC code: MMs01275931
Type: Neutral
Formula: C19H21NO
SMILES:   OC(CN1CCC(=CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO/c21-19(18-9-5-2-6-10-18)15-20-13-11-17(12-14-20)16-7-3-1-4-8-16/h1-11,19,21H,12-15H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.36786  SlogP: 3.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464293  Sterimol/B1: 2.99169  Sterimol/B2: 3.74561  Sterimol/B3: 3.75495
  Sterimol/B4: 4.09489  Sterimol/L: 18.3921 
 
 Surface and Volume Properties
  Accessible surface: 551.434  Positive charged surface: 346.939  Negative charged surface: 204.494  Volume: 296.125
  Hydrophobic surface: 497.874  Hydrophilic surface: 53.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01275932
ENAMINE-ZINC02651815