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ENAMINE-ZINC06937504

 MMsINC code: MMs01713878
Type: Tautomer
Formula: C18H17N3O3
SMILES:   O1CCN(CC1)c1ncccc1C(OCc1ccc(cc1)C#N)=O
InChI:   InChI=1/C18H17N3O3/c19-12-14-3-5-15(6-4-14)13-24-18(22)16-2-1-7-20-17(16)21-8-10-23-11-9-21/h1-7H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.15745  SlogP: 2.41328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826938  Sterimol/B1: 2.48482  Sterimol/B2: 3.55987  Sterimol/B3: 3.79695
  Sterimol/B4: 7.65634  Sterimol/L: 17.4937 
 
 Surface and Volume Properties
  Accessible surface: 593.795  Positive charged surface: 413.676  Negative charged surface: 180.119  Volume: 308.375
  Hydrophobic surface: 459.032  Hydrophilic surface: 134.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01713877
ENAMINE-ZINC06937504