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CHEMBRIDGE-ZINC04898855

 MMsINC code: MMs00809599
Type: Neutral
Formula: C21H23N4+
SMILES:   [NH+]1(CCN(\N=C\c2ccncc2)CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N4/c1-2-7-21-19(4-1)5-3-6-20(21)17-24-12-14-25(15-13-24)23-16-18-8-10-22-11-9-18/h1-11,16H,12-15,17H2/p+1/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -3.66861  SlogP: 2.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763445  Sterimol/B1: 3.11611  Sterimol/B2: 3.71919  Sterimol/B3: 4.29725
  Sterimol/B4: 6.48664  Sterimol/L: 18.2537 
 
 Surface and Volume Properties
  Accessible surface: 617.16  Positive charged surface: 443.038  Negative charged surface: 165.793  Volume: 346.375
  Hydrophobic surface: 568.98  Hydrophilic surface: 48.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00809600
CHEMBRIDGE-ZINC04898855