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CHEMDIV-ZINC04167186

 MMsINC code: MMs00930314
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)c1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C22H28N6O/c1-4-26(5-2)22(29)17-9-7-11-27(14-17)20-19-13-25-28(21(19)24-15-23-20)18-10-6-8-16(3)12-18/h6,8,10,12-13,15,17H,4-5,7,9,11,14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -4.79528  SlogP: 3.20872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410537  Sterimol/B1: 2.27699  Sterimol/B2: 4.04349  Sterimol/B3: 5.53838
  Sterimol/B4: 5.69691  Sterimol/L: 20.7358 
 
 Surface and Volume Properties
  Accessible surface: 679.447  Positive charged surface: 484.416  Negative charged surface: 189.926  Volume: 390.875
  Hydrophobic surface: 544.263  Hydrophilic surface: 135.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.