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PUBCHEM-ZINC04651900

 MMsINC code: MMs03146748
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1c2cc(ccc2nc(-c2ccc(cc2)CCC)c1C)C
InChI:   InChI=1/C21H21NO2/c1-4-5-15-7-9-16(10-8-15)20-14(3)19(21(23)24)17-12-13(2)6-11-18(17)22-20/h6-12H,4-5H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.47675  SlogP: 5.16931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027346  Sterimol/B1: 2.54706  Sterimol/B2: 3.67184  Sterimol/B3: 4.1306
  Sterimol/B4: 6.07744  Sterimol/L: 18.0314 
 
 Surface and Volume Properties
  Accessible surface: 587.771  Positive charged surface: 348.257  Negative charged surface: 232.378  Volume: 325.375
  Hydrophobic surface: 466.435  Hydrophilic surface: 121.336
 
 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


MMs03146749
PUBCHEM-ZINC04651900