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PUBCHEM-ZINC06461922

 MMsINC code: MMs03748670
Type: Neutral
Formula: C19H23N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c(CC)c(nc(N)c1C#N)CCC
InChI:   InChI=1/C19H23N3O2/c1-5-7-15-13(6-2)18(14(11-20)19(21)22-15)12-8-9-16(23-3)17(10-12)24-4/h8-10H,5-7H2,1-4H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.74302  SlogP: 3.73452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163959  Sterimol/B1: 2.88987  Sterimol/B2: 3.73707  Sterimol/B3: 4.32313
  Sterimol/B4: 7.62604  Sterimol/L: 15.5211 
 
 Surface and Volume Properties
  Accessible surface: 592.985  Positive charged surface: 436.951  Negative charged surface: 155.209  Volume: 332
  Hydrophobic surface: 401.582  Hydrophilic surface: 191.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.