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ENAMINE-ZINC03606554

 MMsINC code: MMs01522655
Type: Neutral
Formula: C19H21NO2
SMILES:   O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1C
InChI:   InChI=1/C19H21NO2/c1-14-7-2-5-12-18(14)22-13-19(21)20-17-11-6-9-15-8-3-4-10-16(15)17/h2-5,7-8,10,12,17H,6,9,11,13H2,1H3,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -4.43706  SlogP: 3.66309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734759  Sterimol/B1: 2.13454  Sterimol/B2: 3.73816  Sterimol/B3: 5.60379
  Sterimol/B4: 5.80193  Sterimol/L: 16.4163 
 
 Surface and Volume Properties
  Accessible surface: 562.488  Positive charged surface: 359.768  Negative charged surface: 202.72  Volume: 301.125
  Hydrophobic surface: 524.022  Hydrophilic surface: 38.466
 
 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: no related molecules available.