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ENAMINE-ZINC05559758

 MMsINC code: MMs01622867
Type: Neutral
Formula: C21H23NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H23NO2/c1-16(17-7-3-2-4-8-17)22-14-20(23)15-24-21-12-11-18-9-5-6-10-19(18)13-21/h2-13,16,20,22-23H,14-15H2,1H3/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.97265  SlogP: 4.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293222  Sterimol/B1: 2.23056  Sterimol/B2: 2.54225  Sterimol/B3: 5.05751
  Sterimol/B4: 5.70336  Sterimol/L: 20.6871 
 
 Surface and Volume Properties
  Accessible surface: 628.467  Positive charged surface: 372.086  Negative charged surface: 246.7  Volume: 334.25
  Hydrophobic surface: 550.49  Hydrophilic surface: 77.977
 
 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


MMs01622868
ENAMINE-ZINC05559758