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ASINEX-ZINC04413804

 MMsINC code: MMs00334527
Type: Neutral
Formula: C22H27N7O
SMILES:   O(C)c1ccc(Nc2nc(nc(n2)N)CN2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C22H27N7O/c1-30-19-9-7-18(8-10-19)24-22-26-20(25-21(23)27-22)16-29-13-11-28(12-14-29)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -4.56316  SlogP: 3.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674805  Sterimol/B1: 3.73988  Sterimol/B2: 4.25909  Sterimol/B3: 4.65151
  Sterimol/B4: 7.06424  Sterimol/L: 21.2491 
 
 Surface and Volume Properties
  Accessible surface: 720.288  Positive charged surface: 542.168  Negative charged surface: 178.121  Volume: 397.125
  Hydrophobic surface: 560.041  Hydrophilic surface: 160.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00334528
ASINEX-ZINC04413804