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IBS-ZINC02097223

 MMsINC code: MMs01783908
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H21N3O2/c1-25-14-19(17-7-3-5-9-21(17)25)18-12-22(27)26(23(18)28)11-10-15-13-24-20-8-4-2-6-16(15)20/h2-9,13-14,18,24H,10-12H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -4.0823  SlogP: 4.10397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798921  Sterimol/B1: 2.13687  Sterimol/B2: 2.52952  Sterimol/B3: 5.52739
  Sterimol/B4: 7.52218  Sterimol/L: 19.2817 
 
 Surface and Volume Properties
  Accessible surface: 643.567  Positive charged surface: 382.658  Negative charged surface: 251.144  Volume: 362.625
  Hydrophobic surface: 521.249  Hydrophilic surface: 122.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.