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ASINEX-ZINC01350173

 MMsINC code: MMs00242700
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4O/c1-14-6-8-18(9-7-14)23-22(27)26-10-4-5-17(13-26)21-24-19-11-15(2)16(3)12-20(19)25-21/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.25179  SlogP: 4.89966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404731  Sterimol/B1: 2.51425  Sterimol/B2: 3.87365  Sterimol/B3: 4.12768
  Sterimol/B4: 8.09595  Sterimol/L: 20.7242 
 
 Surface and Volume Properties
  Accessible surface: 657.877  Positive charged surface: 432.415  Negative charged surface: 225.462  Volume: 365
  Hydrophobic surface: 587.638  Hydrophilic surface: 70.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.