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KEYORGANICS-ZINC01385879

 MMsINC code: MMs02096247
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-28-18-11-7-10-17(15-18)23(27)26-21(14-16-8-3-2-4-9-16)22-24-19-12-5-6-13-20(19)25-22/h2-13,15,21H,14H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.43018  SlogP: 4.38077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126045  Sterimol/B1: 2.11606  Sterimol/B2: 2.97422  Sterimol/B3: 4.89787
  Sterimol/B4: 10.955  Sterimol/L: 16.0327 
 
 Surface and Volume Properties
  Accessible surface: 661.661  Positive charged surface: 400.931  Negative charged surface: 260.73  Volume: 364.625
  Hydrophobic surface: 587.661  Hydrophilic surface: 74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.