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PUBCHEM-ZINC03757442

 MMsINC code: MMs03072008
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)-c1ccc(cc1)C
InChI:   InChI=1/C21H21NO2/c1-3-4-5-15-8-11-19-17(12-15)18(21(23)24)13-20(22-19)16-9-6-14(2)7-10-16/h6-13H,3-5H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.8315  SlogP: 5.25099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288069  Sterimol/B1: 2.09439  Sterimol/B2: 4.10105  Sterimol/B3: 4.63754
  Sterimol/B4: 6.56822  Sterimol/L: 19.4157 
 
 Surface and Volume Properties
  Accessible surface: 608.268  Positive charged surface: 365.122  Negative charged surface: 232.789  Volume: 326.125
  Hydrophobic surface: 476.307  Hydrophilic surface: 131.961
 
 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


MMs03072009
PUBCHEM-ZINC03757442