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ASINEX-ZINC04999676

 MMsINC code: MMs00428633
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)CC\N=C(/C)\C1C(=NN(C1=O)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-18(25-12-13-27-14-16-31-17-15-27)22-23(19-6-4-3-5-7-19)26-28(24(22)29)20-8-10-21(30-2)11-9-20/h3-11,22H,12-17H2,1-2H3/b25-18+/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.36547  SlogP: 2.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122548  Sterimol/B1: 2.6748  Sterimol/B2: 6.08288  Sterimol/B3: 6.21627
  Sterimol/B4: 8.21013  Sterimol/L: 17.8597 
 
 Surface and Volume Properties
  Accessible surface: 727.17  Positive charged surface: 526.295  Negative charged surface: 200.875  Volume: 414.75
  Hydrophobic surface: 657.993  Hydrophilic surface: 69.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00428635
ASINEX-ZINC04999676


MMs00428636
ASINEX-ZINC04999676


MMs00428634
ASINEX-ZINC04999676