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ASINEX-ZINC02415385

 MMsINC code: MMs00270998
Type: Ionized
Formula: C24H27N6O+
SMILES:   O=C(Nc1cc(ccc1C)-c1n2N=C(c3c(-c2nn1)cccc3)C)C[NH+]1CCCCC1
InChI:   InChI=1/C24H26N6O/c1-16-10-11-18(14-21(16)25-22(31)15-29-12-6-3-7-13-29)23-26-27-24-20-9-5-4-8-19(20)17(2)28-30(23)24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.521 g/mol  logS: -6.90672  SlogP: 2.51352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346987  Sterimol/B1: 2.39773  Sterimol/B2: 3.23125  Sterimol/B3: 4.14583
  Sterimol/B4: 10.676  Sterimol/L: 19.8752 
 
 Surface and Volume Properties
  Accessible surface: 726.862  Positive charged surface: 488.522  Negative charged surface: 238.34  Volume: 411
  Hydrophobic surface: 624.785  Hydrophilic surface: 102.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00270997
ASINEX-ZINC02415385