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PUBCHEM-ZINC05757329

 MMsINC code: MMs03372584
Type: Neutral
Formula: C21H19N5O2
SMILES:   O1c2c(OC1)cc1nc(N3CCN(CC3)Cc3ccncc3)c(cc1c2)C#N
InChI:   InChI=1/C21H19N5O2/c22-12-17-9-16-10-19-20(28-14-27-19)11-18(16)24-21(17)26-7-5-25(6-8-26)13-15-1-3-23-4-2-15/h1-4,9-11H,5-8,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -3.07461  SlogP: 2.81878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718204  Sterimol/B1: 3.17381  Sterimol/B2: 4.76603  Sterimol/B3: 5.34586
  Sterimol/B4: 6.79708  Sterimol/L: 17.4494 
 
 Surface and Volume Properties
  Accessible surface: 626.826  Positive charged surface: 451.953  Negative charged surface: 169.773  Volume: 349.75
  Hydrophobic surface: 463.183  Hydrophilic surface: 163.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03372585
PUBCHEM-ZINC05757329