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PUBCHEM-ZINC02775532

 MMsINC code: MMs02922382
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1c2c(nc(-c3ccc(cc3)C(C)(C)C)c1C)cccc2
InChI:   InChI=1/C21H21NO2/c1-13-18(20(23)24)16-7-5-6-8-17(16)22-19(13)14-9-11-15(12-10-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.51805  SlogP: 5.20592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464496  Sterimol/B1: 2.8413  Sterimol/B2: 2.94894  Sterimol/B3: 3.92516
  Sterimol/B4: 7.44599  Sterimol/L: 16.1551 
 
 Surface and Volume Properties
  Accessible surface: 568.4  Positive charged surface: 325.093  Negative charged surface: 235.348  Volume: 320.875
  Hydrophobic surface: 418.741  Hydrophilic surface: 149.659
 
 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


MMs02922383
PUBCHEM-ZINC02775532