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ENAMINE-ZINC03288861

 MMsINC code: MMs01352036
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(Nc1c2c(nccc2)ccc1)\C(=C\c1ccc(N(C)C)cc1)\C#N
InChI:   InChI=1/C21H18N4O/c1-25(2)17-10-8-15(9-11-17)13-16(14-22)21(26)24-20-7-3-6-19-18(20)5-4-12-23-19/h3-13H,1-2H3,(H,24,26)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -4.7636  SlogP: 3.84648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254381  Sterimol/B1: 2.31228  Sterimol/B2: 3.40116  Sterimol/B3: 4.05313
  Sterimol/B4: 6.23819  Sterimol/L: 19.0386 
 
 Surface and Volume Properties
  Accessible surface: 613.529  Positive charged surface: 390.607  Negative charged surface: 217.544  Volume: 336.125
  Hydrophobic surface: 509.491  Hydrophilic surface: 104.038
 
 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.