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ASINEX-ZINC04736925

 MMsINC code: MMs00368546
Type: Ionized
Formula: C23H24N5O2+
SMILES:   O(C)c1ccc(N2N=C(C(/C(=N\CCc3[nH+]c[nH]c3)/C)C2=O)c2ccccc2)cc
1
InChI:   InChI=1/C23H23N5O2/c1-16(25-13-12-18-14-24-15-26-18)21-22(17-6-4-3-5-7-17)27-28(23(21)29)19-8-10-20(30-2)11-9-19/h3-11,14-15,21H,12-13H2,1-2H3,(H,24,26)/p+1/b25-16-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -4.73822  SlogP: 2.90807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713837  Sterimol/B1: 2.40412  Sterimol/B2: 5.8109  Sterimol/B3: 6.89049
  Sterimol/B4: 7.9662  Sterimol/L: 18.263 
 
 Surface and Volume Properties
  Accessible surface: 713.448  Positive charged surface: 506.006  Negative charged surface: 207.443  Volume: 396.25
  Hydrophobic surface: 555.471  Hydrophilic surface: 157.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00368543
ASINEX-ZINC04736925