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OTAVA-ZINC06143743

 MMsINC code: MMs02606677
Type: Tautomer
Formula: C24H24N4O4
SMILES:   O(CC)c1ccc(cc1)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=O)c1ncccc1
InChI:   InChI=1/C24H24N4O4/c1-2-32-18-9-7-17(8-10-18)22(29)20-21(19-6-3-4-11-26-19)28(24(31)23(20)30)14-5-13-27-15-12-25-16-27/h3-4,6-12,15-16,21,29H,2,5,13-14H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -3.62931  SlogP: 3.5507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177977  Sterimol/B1: 2.678  Sterimol/B2: 4.82928  Sterimol/B3: 5.48531
  Sterimol/B4: 9.50376  Sterimol/L: 16.4955 
 
 Surface and Volume Properties
  Accessible surface: 710.488  Positive charged surface: 484.03  Negative charged surface: 226.457  Volume: 407.5
  Hydrophobic surface: 526.799  Hydrophilic surface: 183.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02606673
OTAVA-ZINC06143743