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PUBCHEM-ZINC03757246

 MMsINC code: MMs03071798
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)-c1ccccc1C
InChI:   InChI=1/C20H19NO2/c1-12(2)14-8-9-18-16(10-14)17(20(22)23)11-19(21-18)15-7-5-4-6-13(15)3/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)=85.8305 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: 0.0649987  Sterimol/B1: 2.33311  Sterimol/B2: 2.34786  Sterimol/B3: 4.83619
  Sterimol/B4: 8.33406  Sterimol/L: 16.3238 
 
 Surface and Volume Properties
  Accessible surface: 558.245  Positive charged surface: 333.086  Negative charged surface: 216.302  Volume: 308.25
  Hydrophobic surface: 417.352  Hydrophilic surface: 140.893
 
 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


MMs03071799
PUBCHEM-ZINC03757246