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PUBCHEM-ZINC00373442

 MMsINC code: MMs02666328
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1c2cc(ccc2nc(-c2ccc(cc2)C(C)C)c1C)C
InChI:   InChI=1/C21H21NO2/c1-12(2)15-6-8-16(9-7-15)20-14(4)19(21(23)24)17-11-13(3)5-10-18(17)22-20/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)=95.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.47675  SlogP: 5.34024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382372  Sterimol/B1: 3.1716  Sterimol/B2: 3.33449  Sterimol/B3: 3.55386
  Sterimol/B4: 6.59785  Sterimol/L: 17.1248 
 
 Surface and Volume Properties
  Accessible surface: 584.892  Positive charged surface: 346.556  Negative charged surface: 230.479  Volume: 324.625
  Hydrophobic surface: 448.239  Hydrophilic surface: 136.653
 
 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


MMs02666329
PUBCHEM-ZINC00373442