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NCID-ZINC01665781

 MMsINC code: MMs02301931
Type: Neutral
Formula: C19H23NO2
SMILES:   O1CCN(CC1)C(C(O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C19H23NO2/c21-19(17-9-5-2-6-10-17)18(20-11-13-22-14-12-20)15-16-7-3-1-4-8-16/h1-10,18-19,21H,11-15H2/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.17464  SlogP: 2.75897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190737  Sterimol/B1: 2.94493  Sterimol/B2: 3.52246  Sterimol/B3: 4.59994
  Sterimol/B4: 6.39308  Sterimol/L: 14.1505 
 
 Surface and Volume Properties
  Accessible surface: 518.944  Positive charged surface: 337.967  Negative charged surface: 180.976  Volume: 303.75
  Hydrophobic surface: 473.558  Hydrophilic surface: 45.386
 
 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


MMs02301932
NCID-ZINC01665781