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CHEMSTAR-ZINC04113200

 MMsINC code: MMs01105921
Type: Neutral
Formula: C24H19N3O3
SMILES:   OC1(c2c(N(Cc3ccccc3)C1=O)cccc2)CC(=O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H19N3O3/c28-21(22-25-18-11-5-6-12-19(18)26-22)14-24(30)17-10-4-7-13-20(17)27(23(24)29)15-16-8-2-1-3-9-16/h1-13,30H,14-15H2,(H,25,26)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.40143  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491144  Sterimol/B1: 3.20046  Sterimol/B2: 3.50815  Sterimol/B3: 4.33215
  Sterimol/B4: 8.90172  Sterimol/L: 18.898 
 
 Surface and Volume Properties
  Accessible surface: 652.485  Positive charged surface: 366.226  Negative charged surface: 286.259  Volume: 375
  Hydrophobic surface: 535.246  Hydrophilic surface: 117.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.