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ASINEX-ZINC01771829

 MMsINC code: MMs00256708
Type: Tautomer
Formula: C20H25N5
SMILES:   n1c(nc2c(cccc2)c1NCCCN(CC)CC)-c1cccnc1
InChI:   InChI=1/C20H25N5/c1-3-25(4-2)14-8-13-22-20-17-10-5-6-11-18(17)23-19(24-20)16-9-7-12-21-15-16/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.42374  SlogP: 3.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041441  Sterimol/B1: 2.49979  Sterimol/B2: 4.95224  Sterimol/B3: 5.72135
  Sterimol/B4: 8.1399  Sterimol/L: 16.6913 
 
 Surface and Volume Properties
  Accessible surface: 653.191  Positive charged surface: 461.644  Negative charged surface: 179.981  Volume: 349.375
  Hydrophobic surface: 547.621  Hydrophilic surface: 105.57
 
 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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Parent related molecule:


MMs00256707
ASINEX-ZINC01771829