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PUBCHEM-ZINC05721094

 MMsINC code: MMs03358742
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCc1nc(NC(C)c2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-17(18-7-3-2-4-8-18)23-22-19-9-5-6-10-20(19)24-21(25-22)11-12-26-13-15-27-16-14-26/h2-10,17H,11-16H2,1H3,(H,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.39347  SlogP: 3.77307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716866  Sterimol/B1: 1.969  Sterimol/B2: 4.90871  Sterimol/B3: 5.78587
  Sterimol/B4: 8.84487  Sterimol/L: 17.1365 
 
 Surface and Volume Properties
  Accessible surface: 673.091  Positive charged surface: 461.039  Negative charged surface: 206.613  Volume: 368.375
  Hydrophobic surface: 607.033  Hydrophilic surface: 66.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03358743
PUBCHEM-ZINC05721094