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ASINEX-ZINC00852956

 MMsINC code: MMs00193348
Type: Neutral
Formula: C24H22N4O
SMILES:   O(C)c1ccc(cc1)CC(Cc1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H22N4O/c1-29-18-12-10-16(11-13-18)14-17(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -5.50663  SlogP: 5.01674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151091  Sterimol/B1: 3.27507  Sterimol/B2: 5.24974  Sterimol/B3: 5.38435
  Sterimol/B4: 6.95371  Sterimol/L: 17.605 
 
 Surface and Volume Properties
  Accessible surface: 667.677  Positive charged surface: 428.8  Negative charged surface: 238.876  Volume: 374.875
  Hydrophobic surface: 600.304  Hydrophilic surface: 67.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.