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CHEMDIV-ZINC00087402

 MMsINC code: MMs00831718
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H17NO2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19(21)22)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.84236  SlogP: 4.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284601  Sterimol/B1: 2.37178  Sterimol/B2: 4.87614  Sterimol/B3: 4.90069
  Sterimol/B4: 5.80271  Sterimol/L: 16.2798 
 
 Surface and Volume Properties
  Accessible surface: 539.715  Positive charged surface: 309.524  Negative charged surface: 219.342  Volume: 291.25
  Hydrophobic surface: 393.203  Hydrophilic surface: 146.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00831719
CHEMDIV-ZINC00087402