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ASINEX-ZINC04850659

 MMsINC code: MMs00381835
Type: Neutral
Formula: C21H19N5O2
SMILES:   O1c2c(OC1)cc1nc(N3CCN(CC3)Cc3cccnc3)c(cc1c2)C#N
InChI:   InChI=1/C21H19N5O2/c22-11-17-8-16-9-19-20(28-14-27-19)10-18(16)24-21(17)26-6-4-25(5-7-26)13-15-2-1-3-23-12-15/h1-3,8-10,12H,4-7,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.23 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: 0.0728283  Sterimol/B1: 2.52206  Sterimol/B2: 3.44011  Sterimol/B3: 5.717
  Sterimol/B4: 7.86966  Sterimol/L: 17.6944 
 
 Surface and Volume Properties
  Accessible surface: 628.513  Positive charged surface: 451.153  Negative charged surface: 172.383  Volume: 350.5
  Hydrophobic surface: 467.554  Hydrophilic surface: 160.959
 
 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


MMs00381836
ASINEX-ZINC04850659