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PUBCHEM-ZINC03744790

 MMsINC code: MMs03067901
Type: Neutral
Formula: C20H23NO2
SMILES:   OC(=O)C1N(CCC1)C(c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C20H23NO2/c1-2-15-10-12-17(13-11-15)19(16-7-4-3-5-8-16)21-14-6-9-18(21)20(22)23/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3,(H,22,23)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.56159  SlogP: 3.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174735  Sterimol/B1: 3.4069  Sterimol/B2: 4.13288  Sterimol/B3: 5.68439
  Sterimol/B4: 6.04715  Sterimol/L: 13.4331 
 
 Surface and Volume Properties
  Accessible surface: 546.105  Positive charged surface: 366.396  Negative charged surface: 179.708  Volume: 315.625
  Hydrophobic surface: 470.971  Hydrophilic surface: 75.134
 
 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: no related molecules available.