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PUBCHEM-ZINC01216643

 MMsINC code: MMs02789374
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC)ccc1)cc(cc2C)C
InChI:   InChI=1/C19H20N2O2/c1-4-6-17(22)20-15-8-5-7-14(11-15)19-21-16-10-12(2)9-13(3)18(16)23-19/h5,7-11H,4,6H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -6.26138  SlogP: 4.85024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145476  Sterimol/B1: 2.84132  Sterimol/B2: 2.90693  Sterimol/B3: 2.9579
  Sterimol/B4: 9.16149  Sterimol/L: 16.8248 
 
 Surface and Volume Properties
  Accessible surface: 607.473  Positive charged surface: 398.872  Negative charged surface: 208.601  Volume: 312.75
  Hydrophobic surface: 507.488  Hydrophilic surface: 99.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.