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ASINEX-ZINC04230370

 MMsINC code: MMs00319356
Type: Neutral
Formula: C24H32N5+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.555 g/mol  logS: -4.17853  SlogP: 3.31797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129765  Sterimol/B1: 2.108  Sterimol/B2: 2.74519  Sterimol/B3: 6.23686
  Sterimol/B4: 7.78411  Sterimol/L: 18.5742 
 
 Surface and Volume Properties
  Accessible surface: 677.48  Positive charged surface: 429.925  Negative charged surface: 214.65  Volume: 415.875
  Hydrophobic surface: 605.735  Hydrophilic surface: 71.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00319357
ASINEX-ZINC04230370