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IBS-ZINC02381144

 MMsINC code: MMs01848030
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C23H21N3O3/c1-3-12-25-14-16(17-9-5-7-11-20(17)25)13-18-21(27)24-23(29)26(22(18)28)19-10-6-4-8-15(19)2/h4-11,13-14H,3,12H2,1-2H3,(H,24,27,29)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.40233  SlogP: 4.29252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189244  Sterimol/B1: 2.03705  Sterimol/B2: 3.07289  Sterimol/B3: 6.26851
  Sterimol/B4: 9.48438  Sterimol/L: 13.8084 
 
 Surface and Volume Properties
  Accessible surface: 639.043  Positive charged surface: 374.261  Negative charged surface: 260.242  Volume: 368.5
  Hydrophobic surface: 495.125  Hydrophilic surface: 143.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.