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CHEMDIV-ZINC00542026

 MMsINC code: MMs00855055
Type: Tautomer
Formula: C21H18N4
SMILES:   n12c(nc3c1cccc3)-c1c(N(CC)C2c2ccncc2)cccc1
InChI:   InChI=1/C21H18N4/c1-2-24-18-9-5-3-7-16(18)20-23-17-8-4-6-10-19(17)25(20)21(24)15-11-13-22-14-12-15/h3-14,21H,2H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.403 g/mol  logS: -5.1782  SlogP: 4.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138513  Sterimol/B1: 2.5045  Sterimol/B2: 3.57703  Sterimol/B3: 5.46332
  Sterimol/B4: 8.13897  Sterimol/L: 13.5637 
 
 Surface and Volume Properties
  Accessible surface: 537.526  Positive charged surface: 345.282  Negative charged surface: 192.244  Volume: 319
  Hydrophobic surface: 474.623  Hydrophilic surface: 62.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 0
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Parent related molecule:


MMs00855054
CHEMDIV-ZINC00542026