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PUBCHEM-ZINC01352950

 MMsINC code: MMs02798721
Type: Neutral
Formula: C21H25NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-15-11-12-18(16(2)14-15)20(17-8-4-3-5-9-17)22-13-7-6-10-19(22)21(23)24/h3-5,8-9,11-12,14,19-20H,6-7,10,13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.72206  SlogP: 4.42744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307856  Sterimol/B1: 2.97461  Sterimol/B2: 5.10798  Sterimol/B3: 5.79355
  Sterimol/B4: 7.02065  Sterimol/L: 13.0595 
 
 Surface and Volume Properties
  Accessible surface: 550.465  Positive charged surface: 374.444  Negative charged surface: 176.021  Volume: 332.125
  Hydrophobic surface: 495.562  Hydrophilic surface: 54.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02798722
PUBCHEM-ZINC01352950