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PUBCHEM-ZINC04265868

 MMsINC code: MMs03109863
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C)c1cc(OC)ccc1CNc1nc(ncc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C20H18N4O2/c1-25-17-7-6-16(18(11-17)26-2)13-23-19-8-9-22-20(24-19)15-5-3-4-14(10-15)12-21/h3-11H,13H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -5.30071  SlogP: 3.91098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947075  Sterimol/B1: 2.47283  Sterimol/B2: 3.58904  Sterimol/B3: 6.92739
  Sterimol/B4: 7.02282  Sterimol/L: 20.4838 
 
 Surface and Volume Properties
  Accessible surface: 645.919  Positive charged surface: 445.015  Negative charged surface: 195.491  Volume: 338.125
  Hydrophobic surface: 498.914  Hydrophilic surface: 147.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.