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CHEMBLOCK-ZINC02180675

 MMsINC code: MMs00529785
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NCCN(CC)CC)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C20H25N5O/c1-3-24(4-2)14-13-22-19(26)15-25-18-11-6-5-9-16(18)23-20(25)17-10-7-8-12-21-17/h5-12H,3-4,13-15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.81979  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755339  Sterimol/B1: 2.1628  Sterimol/B2: 5.52032  Sterimol/B3: 6.27437
  Sterimol/B4: 7.35552  Sterimol/L: 15.8932 
 
 Surface and Volume Properties
  Accessible surface: 664.806  Positive charged surface: 458.198  Negative charged surface: 206.608  Volume: 358.125
  Hydrophobic surface: 559.214  Hydrophilic surface: 105.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00529786
CHEMBLOCK-ZINC02180675