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PUBCHEM-ZINC06360326

 MMsINC code: MMs03686057
Type: Neutral
Formula: C21H21NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccccc1)CC#C)c1ccccc1
InChI:   InChI=1/C21H21NO2/c1-2-14-22-15-13-21(24,18-11-7-4-8-12-18)19(16-22)20(23)17-9-5-3-6-10-17/h1,3-12,19,24H,13-16H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.17878  SlogP: 3.02371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180939  Sterimol/B1: 2.59794  Sterimol/B2: 3.91145  Sterimol/B3: 5.04441
  Sterimol/B4: 8.51207  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 569.634  Positive charged surface: 321.465  Negative charged surface: 248.169  Volume: 327.25
  Hydrophobic surface: 504.08  Hydrophilic surface: 65.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03686058
PUBCHEM-ZINC06360326