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IBS-ZINC02306745

 MMsINC code: MMs01828576
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(cc(CC=C)c1O)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N
InChI:   InChI=1/C24H23N3O3/c1-3-6-17-11-16(13-22(30-2)23(17)28)12-19(14-25)24(29)26-10-9-18-15-27-21-8-5-4-7-20(18)21/h3-5,7-8,11-13,15,27-28H,1,6,9-10H2,2H3,(H,26,29)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.38965  SlogP: 3.87642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289062  Sterimol/B1: 2.23097  Sterimol/B2: 2.79366  Sterimol/B3: 4.49641
  Sterimol/B4: 10.0077  Sterimol/L: 19.9589 
 
 Surface and Volume Properties
  Accessible surface: 727.176  Positive charged surface: 457.062  Negative charged surface: 265.286  Volume: 400.125
  Hydrophobic surface: 493.172  Hydrophilic surface: 234.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.