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ASINEX-ZINC00891603

 MMsINC code: MMs00209629
Type: Neutral
Formula: C23H22N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1ccccc1)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C23H20N4/c1-2-8-16(9-3-1)14-17(23-26-20-12-6-7-13-21(20)27-23)15-22-24-18-10-4-5-11-19(18)25-22/h1-13,17H,14-15H2,(H,24,25)(H,26,27)/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -5.40747  SlogP: 3.84634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969077  Sterimol/B1: 2.36122  Sterimol/B2: 3.73518  Sterimol/B3: 4.26626
  Sterimol/B4: 9.19778  Sterimol/L: 17.6442 
 
 Surface and Volume Properties
  Accessible surface: 640.078  Positive charged surface: 408.485  Negative charged surface: 231.594  Volume: 359.875
  Hydrophobic surface: 537.104  Hydrophilic surface: 102.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00209630
ASINEX-ZINC00891603