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ENAMINE-ZINC04218631

 MMsINC code: MMs01535622
Type: Neutral
Formula: C17H17N3O2
SMILES:   OC(=O)c1cc(nc2n(ncc12)Cc1ccc(cc1)CC)C
InChI:   InChI=1/C17H17N3O2/c1-3-12-4-6-13(7-5-12)10-20-16-15(9-18-20)14(17(21)22)8-11(2)19-16/h4-9H,3,10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.58036  SlogP: 3.31499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10289  Sterimol/B1: 3.02806  Sterimol/B2: 4.45464  Sterimol/B3: 4.80478
  Sterimol/B4: 5.39764  Sterimol/L: 16.167 
 
 Surface and Volume Properties
  Accessible surface: 543.986  Positive charged surface: 360.546  Negative charged surface: 178.231  Volume: 287.75
  Hydrophobic surface: 403.904  Hydrophilic surface: 140.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535623
ENAMINE-ZINC04218631