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CHEMDIV-ZINC00539914

 MMsINC code: MMs00855020
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)CC)c1cccnc1
InChI:   InChI=1/C21H18N4/c1-2-24-18-11-5-3-9-16(18)20-23-17-10-4-6-12-19(17)25(20)21(24)15-8-7-13-22-14-15/h3-14,21H,2H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -5.15381  SlogP: 3.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300334  Sterimol/B1: 2.20394  Sterimol/B2: 4.06552  Sterimol/B3: 7.6895
  Sterimol/B4: 7.71436  Sterimol/L: 13.7209 
 
 Surface and Volume Properties
  Accessible surface: 559.016  Positive charged surface: 362.738  Negative charged surface: 196.278  Volume: 329.25
  Hydrophobic surface: 478.741  Hydrophilic surface: 80.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00855021
CHEMDIV-ZINC00539914