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PUBCHEM-ZINC01009204

 MMsINC code: MMs02755970
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.8315  SlogP: 5.10689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234042  Sterimol/B1: 3.29865  Sterimol/B2: 3.29979  Sterimol/B3: 3.7629
  Sterimol/B4: 6.93799  Sterimol/L: 18.1136 
 
 Surface and Volume Properties
  Accessible surface: 593.631  Positive charged surface: 351.086  Negative charged surface: 231.362  Volume: 325.375
  Hydrophobic surface: 448.423  Hydrophilic surface: 145.208
 
 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


MMs02755971
PUBCHEM-ZINC01009204