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PUBCHEM-ZINC00373251

 MMsINC code: MMs02666278
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H19NO2/c1-12(2)14-5-7-15(8-6-14)19-11-17(20(22)23)16-10-13(3)4-9-18(16)21-19/h4-12H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.31628  SlogP: 5.03182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244368  Sterimol/B1: 3.62318  Sterimol/B2: 3.62528  Sterimol/B3: 3.88445
  Sterimol/B4: 6.81536  Sterimol/L: 17.2185 
 
 Surface and Volume Properties
  Accessible surface: 572.454  Positive charged surface: 334.509  Negative charged surface: 226.761  Volume: 310.25
  Hydrophobic surface: 426.046  Hydrophilic surface: 146.408
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02666279
PUBCHEM-ZINC00373251