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PUBCHEM-ZINC03756938

 MMsINC code: MMs03071550
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)CC)cc(cc2C)C
InChI:   InChI=1/C20H19NO2/c1-4-14-5-7-15(8-6-14)17-11-16(20(22)23)19-13(3)9-12(2)10-18(19)21-17/h5-11H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.27498  SlogP: 4.77921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213548  Sterimol/B1: 2.05814  Sterimol/B2: 3.59365  Sterimol/B3: 5.08872
  Sterimol/B4: 6.36909  Sterimol/L: 16.3291 
 
 Surface and Volume Properties
  Accessible surface: 563.411  Positive charged surface: 324.177  Negative charged surface: 228.171  Volume: 303.875
  Hydrophobic surface: 442.921  Hydrophilic surface: 120.49
 
 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


MMs03071551
PUBCHEM-ZINC03756938