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PUBCHEM-ZINC03748419

 MMsINC code: MMs03068891
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)c1c2n(cc1-c1ccc(cc1)C(C)(C)C)C=CC=C2
InChI:   InChI=1/C19H19NO2/c1-19(2,3)14-9-7-13(8-10-14)15-12-20-11-5-4-6-16(20)17(15)18(21)22/h4-12H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -5.19118  SlogP: 4.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563815  Sterimol/B1: 2.87292  Sterimol/B2: 3.06226  Sterimol/B3: 4.00612
  Sterimol/B4: 6.45323  Sterimol/L: 15.9433 
 
 Surface and Volume Properties
  Accessible surface: 545.393  Positive charged surface: 299.623  Negative charged surface: 245.77  Volume: 299.5
  Hydrophobic surface: 396.114  Hydrophilic surface: 149.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03068892
PUBCHEM-ZINC03748419