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PUBCHEM-ZINC06450906

 MMsINC code: MMs03740015
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC
InChI:   InChI=1/C21H19N3O/c1-3-14-4-6-16(7-5-14)20-12-18(19(13-22)21(23)24-20)15-8-10-17(25-2)11-9-15/h4-12H,3H2,1-2H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -6.37089  SlogP: 4.44045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327318  Sterimol/B1: 2.47687  Sterimol/B2: 3.38824  Sterimol/B3: 3.95731
  Sterimol/B4: 8.18878  Sterimol/L: 17.922 
 
 Surface and Volume Properties
  Accessible surface: 609.252  Positive charged surface: 378.507  Negative charged surface: 221.154  Volume: 331.125
  Hydrophobic surface: 440.669  Hydrophilic surface: 168.583
 
 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.