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CHEMDIV-ZINC06899832

 MMsINC code: MMs01058365
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1nccc(c1)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-8-9-23-17(12-15)26-22(30)16-6-5-10-28(13-16)20-19-21(25-14-24-20)29-11-4-2-3-7-18(29)27-19/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,23,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -4.05795  SlogP: 3.37759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192943  Sterimol/B1: 2.60423  Sterimol/B2: 3.77015  Sterimol/B3: 4.02985
  Sterimol/B4: 6.31784  Sterimol/L: 21.8026 
 
 Surface and Volume Properties
  Accessible surface: 690.501  Positive charged surface: 546.785  Negative charged surface: 143.717  Volume: 388.875
  Hydrophobic surface: 566.349  Hydrophilic surface: 124.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.