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CHEMDIV-ZINC06781688

 MMsINC code: MMs01021945
Type: Tautomer
Formula: C25H31N7
SMILES:   n1c2n(c3c(c2nnc1NCCN1CCN(CC1)c1cccc(C)c1C)cccc3)CC
InChI:   InChI=1/C25H31N7/c1-4-32-22-10-6-5-9-20(22)23-24(32)27-25(29-28-23)26-12-13-30-14-16-31(17-15-30)21-11-7-8-18(2)19(21)3/h5-11H,4,12-17H2,1-3H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.572 g/mol  logS: -6.17273  SlogP: 4.11674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302548  Sterimol/B1: 2.49084  Sterimol/B2: 3.31679  Sterimol/B3: 4.7406
  Sterimol/B4: 8.18688  Sterimol/L: 23.4633 
 
 Surface and Volume Properties
  Accessible surface: 758.981  Positive charged surface: 525.033  Negative charged surface: 229.013  Volume: 434.125
  Hydrophobic surface: 640.824  Hydrophilic surface: 118.157
 
 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:


MMs01021944
CHEMDIV-ZINC06781688