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IBS-ZINC00730220

 MMsINC code: MMs01757744
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1C2=C(C(C(C#N)=C1N)c1ccc(OCC)cc1)C(=O)N(Cc1cccnc1)C(=C2)C
InChI:   InChI=1/C24H22N4O3/c1-3-30-18-8-6-17(7-9-18)21-19(12-25)23(26)31-20-11-15(2)28(24(29)22(20)21)14-16-5-4-10-27-13-16/h4-11,13,21H,3,14,26H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.75249  SlogP: 3.75468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166352  Sterimol/B1: 2.51317  Sterimol/B2: 4.46885  Sterimol/B3: 5.36686
  Sterimol/B4: 9.2838  Sterimol/L: 18.1025 
 
 Surface and Volume Properties
  Accessible surface: 674.932  Positive charged surface: 436.802  Negative charged surface: 238.13  Volume: 396.5
  Hydrophobic surface: 488.591  Hydrophilic surface: 186.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.