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PUBCHEM-ZINC00755099

 MMsINC code: MMs02737688
Type: Neutral
Formula: C23H19N3O
SMILES:   O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)C1CC1c1ccccc1
InChI:   InChI=1/C23H19N3O/c27-23(20-14-19(20)16-6-2-1-3-7-16)24-18-11-9-17(10-12-18)21-15-26-13-5-4-8-22(26)25-21/h1-13,15,19-20H,14H2,(H,24,27)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -5.02401  SlogP: 4.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318678  Sterimol/B1: 3.24186  Sterimol/B2: 4.14068  Sterimol/B3: 4.29524
  Sterimol/B4: 4.98083  Sterimol/L: 22.1272 
 
 Surface and Volume Properties
  Accessible surface: 650.168  Positive charged surface: 353.922  Negative charged surface: 296.245  Volume: 350.625
  Hydrophobic surface: 561.364  Hydrophilic surface: 88.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.