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PUBCHEM-ZINC02019970

 MMsINC code: MMs02855518
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.40767  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580776  Sterimol/B1: 2.34802  Sterimol/B2: 4.8923  Sterimol/B3: 5.55324
  Sterimol/B4: 6.40904  Sterimol/L: 15.5722 
 
 Surface and Volume Properties
  Accessible surface: 592.488  Positive charged surface: 378.076  Negative charged surface: 209.861  Volume: 318.875
  Hydrophobic surface: 491.398  Hydrophilic surface: 101.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02855519
PUBCHEM-ZINC02019970