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IBS-ZINC02226216

 MMsINC code: MMs01808621
Type: Neutral
Formula: C22H25N5O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1cc(ccc1)C)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C22H25N5O2/c1-16-6-5-7-17(14-16)23-21(29)19-15-20(28)25-22(24-19)27-12-10-26(11-13-27)18-8-3-2-4-9-18/h2-9,14,19H,10-13,15H2,1H3,(H,23,29)(H,24,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.35212  SlogP: 2.00022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559381  Sterimol/B1: 2.52602  Sterimol/B2: 2.66861  Sterimol/B3: 5.27654
  Sterimol/B4: 8.87666  Sterimol/L: 19.6874 
 
 Surface and Volume Properties
  Accessible surface: 675.295  Positive charged surface: 440.304  Negative charged surface: 234.991  Volume: 379
  Hydrophobic surface: 539.099  Hydrophilic surface: 136.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.