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IBS-ZINC00989008

 MMsINC code: MMs01759860
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(CC)c1ccccc1C1C(C2N(c3c(C=C2)cccc3)C1C(=O)C)(C#N)C#N
InChI:   InChI=1/C24H21N3O2/c1-3-29-20-11-7-5-9-18(20)22-23(16(2)28)27-19-10-6-4-8-17(19)12-13-21(27)24(22,14-25)15-26/h4-13,21-23H,3H2,1-2H3/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -4.89536  SlogP: 4.07567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187217  Sterimol/B1: 2.38274  Sterimol/B2: 4.30746  Sterimol/B3: 6.58475
  Sterimol/B4: 7.42174  Sterimol/L: 15.6041 
 
 Surface and Volume Properties
  Accessible surface: 597.83  Positive charged surface: 339.632  Negative charged surface: 258.198  Volume: 370
  Hydrophobic surface: 447.272  Hydrophilic surface: 150.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.