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ASINEX-ZINC04965895

 MMsINC code: MMs00414820
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H26N4O/c1-3-15(2)16-5-7-18(8-6-16)23-19(25)17-9-13-24(14-10-17)20-21-11-4-12-22-20/h4-8,11-12,15,17H,3,9-10,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -5.14176  SlogP: 3.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320399  Sterimol/B1: 2.97899  Sterimol/B2: 2.99928  Sterimol/B3: 4.65369
  Sterimol/B4: 5.13812  Sterimol/L: 21.2365 
 
 Surface and Volume Properties
  Accessible surface: 636.802  Positive charged surface: 478.783  Negative charged surface: 158.019  Volume: 347
  Hydrophobic surface: 530.86  Hydrophilic surface: 105.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.