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ASINEX-ZINC04230355

 MMsINC code: MMs00319328
Type: Neutral
Formula: C20H30N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(C(C)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H29N5/c1-15(2)19(24-13-12-16-8-6-7-9-17(16)14-24)20-21-22-23-25(20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.495 g/mol  logS: -3.06201  SlogP: 2.97397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115216  Sterimol/B1: 2.87721  Sterimol/B2: 2.88546  Sterimol/B3: 5.81147
  Sterimol/B4: 7.62181  Sterimol/L: 16.498 
 
 Surface and Volume Properties
  Accessible surface: 601.245  Positive charged surface: 398.644  Negative charged surface: 169.748  Volume: 359.875
  Hydrophobic surface: 539.805  Hydrophilic surface: 61.44
 
 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


MMs00319329
ASINEX-ZINC04230355