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PUBCHEM-ZINC01411238

 MMsINC code: MMs02802134
Type: Neutral
Formula: C20H23ClN8O
SMILES:   Clc1cc(Nc2nc(nc(n2)N)CN2CCN(CC2)c2ncccc2)c(OC)cc1
InChI:   InChI=1/C20H23ClN8O/c1-30-16-6-5-14(21)12-15(16)24-20-26-17(25-19(22)27-20)13-28-8-10-29(11-9-28)18-4-2-3-7-23-18/h2-7,12H,8-11,13H2,1H3,(H3,22,24,25,26,27)

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Potential Energy
Epot(MMFF94)=97.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.912 g/mol  logS: -4.40653  SlogP: 2.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579888  Sterimol/B1: 2.26567  Sterimol/B2: 3.37094  Sterimol/B3: 4.43651
  Sterimol/B4: 9.49671  Sterimol/L: 18.8729 
 
 Surface and Volume Properties
  Accessible surface: 708.582  Positive charged surface: 507.879  Negative charged surface: 200.703  Volume: 390
  Hydrophobic surface: 548.155  Hydrophilic surface: 160.427
 
 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


MMs02802135
PUBCHEM-ZINC01411238