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PUBCHEM-ZINC05911964

 MMsINC code: MMs03441393
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(C)c1ccc(cc1)C(N(C(C(O)c1ccccc1)C)C)C#N
InChI:   InChI=1/C19H22N2O2/c1-14(19(22)16-7-5-4-6-8-16)21(2)18(13-20)15-9-11-17(23-3)12-10-15/h4-12,14,18-19,22H,1-3H3/t14-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.57665  SlogP: 3.50478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066191  Sterimol/B1: 2.31465  Sterimol/B2: 2.82619  Sterimol/B3: 5.12196
  Sterimol/B4: 5.66826  Sterimol/L: 18.5839 
 
 Surface and Volume Properties
  Accessible surface: 561.75  Positive charged surface: 341.738  Negative charged surface: 220.012  Volume: 317.125
  Hydrophobic surface: 453.941  Hydrophilic surface: 107.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03441394
PUBCHEM-ZINC05911964