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PUBCHEM-ZINC06461972

 MMsINC code: MMs03748704
Type: Neutral
Formula: C19H23N3O
SMILES:   O(CC)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)CCC
InChI:   InChI=1/C19H23N3O/c1-4-7-17-15(5-2)18(16(12-20)19(21)22-17)13-8-10-14(11-9-13)23-6-3/h8-11H,4-7H2,1-3H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -5.01985  SlogP: 4.11602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856156  Sterimol/B1: 2.24339  Sterimol/B2: 2.44641  Sterimol/B3: 4.77453
  Sterimol/B4: 8.69619  Sterimol/L: 16.5894 
 
 Surface and Volume Properties
  Accessible surface: 594.263  Positive charged surface: 401.093  Negative charged surface: 191.76  Volume: 322.75
  Hydrophobic surface: 382.54  Hydrophilic surface: 211.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.