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ASINEX-ZINC01901932

 MMsINC code: MMs00259661
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CNC(CCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-16(12-13-17-8-4-2-5-9-17)20-14-18(21)15-22-19-10-6-3-7-11-19/h2-11,16,18,20-21H,12-15H2,1H3/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.35801  SlogP: 3.03717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434757  Sterimol/B1: 2.22698  Sterimol/B2: 2.53156  Sterimol/B3: 4.51981
  Sterimol/B4: 7.31322  Sterimol/L: 20.0772 
 
 Surface and Volume Properties
  Accessible surface: 613.633  Positive charged surface: 393.296  Negative charged surface: 220.338  Volume: 324.125
  Hydrophobic surface: 536.078  Hydrophilic surface: 77.555
 
 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


MMs00259662
ASINEX-ZINC01901932