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ENAMINE-ZINC02658771

 MMsINC code: MMs01280787
Type: Neutral
Formula: C19H20N2O3
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCCc3c1cccc3)cc2
InChI:   InChI=1/C19H20N2O3/c22-19(13-21-9-3-5-14-4-1-2-6-16(14)21)20-15-7-8-17-18(12-15)24-11-10-23-17/h1-2,4,6-8,12H,3,5,9-11,13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.94396  SlogP: 2.84907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519685  Sterimol/B1: 2.3985  Sterimol/B2: 3.26382  Sterimol/B3: 4.35588
  Sterimol/B4: 5.79265  Sterimol/L: 17.9115 
 
 Surface and Volume Properties
  Accessible surface: 573.56  Positive charged surface: 408.172  Negative charged surface: 165.388  Volume: 310.625
  Hydrophobic surface: 507.128  Hydrophilic surface: 66.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.