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ENAMINE-ZINC03363309

 MMsINC code: MMs01397146
Type: Neutral
Formula: C18H23NO2
SMILES:   O(Cc1ccccc1)c1ccc(OCCCN(C)C)cc1
InChI:   InChI=1/C18H23NO2/c1-19(2)13-6-14-20-17-9-11-18(12-10-17)21-15-16-7-4-3-5-8-16/h3-5,7-12H,6,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.3532  SlogP: 3.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311562  Sterimol/B1: 2.08536  Sterimol/B2: 3.15912  Sterimol/B3: 4.07545
  Sterimol/B4: 6.32938  Sterimol/L: 20.6965 
 
 Surface and Volume Properties
  Accessible surface: 601.381  Positive charged surface: 430.852  Negative charged surface: 170.529  Volume: 301.625
  Hydrophobic surface: 583.526  Hydrophilic surface: 17.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01397147
ENAMINE-ZINC03363309