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IBS-ZINC04040060

 MMsINC code: MMs01876710
Type: Neutral
Formula: C22H20N6O
SMILES:   o1c2c(ncnc2N2CCN(CC2)Cc2[nH]c3c(n2)cccc3)c2c1cccc2
InChI:   InChI=1/C22H20N6O/c1-4-8-18-15(5-1)20-21(29-18)22(24-14-23-20)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h1-8,14H,9-13H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.85337  SlogP: 3.8409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06061  Sterimol/B1: 3.13562  Sterimol/B2: 3.45765  Sterimol/B3: 4.04321
  Sterimol/B4: 7.77785  Sterimol/L: 18.1778 
 
 Surface and Volume Properties
  Accessible surface: 662.092  Positive charged surface: 457.406  Negative charged surface: 198.842  Volume: 363.5
  Hydrophobic surface: 533.952  Hydrophilic surface: 128.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01876711
IBS-ZINC04040060