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ASINEX-ZINC04125779

 MMsINC code: MMs00305982
Type: Neutral
Formula: C22H20N4O3
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1cccnc1
InChI:   InChI=1/C22H20N4O3/c27-20(16-6-2-1-3-7-16)18-19(17-8-4-9-23-14-17)26(22(29)21(18)28)12-5-11-25-13-10-24-15-25/h1-4,6-10,13-15,19,28H,5,11-12H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -3.0988  SlogP: 3.3086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116483  Sterimol/B1: 2.90883  Sterimol/B2: 5.10956  Sterimol/B3: 5.65523
  Sterimol/B4: 5.75379  Sterimol/L: 17.0707 
 
 Surface and Volume Properties
  Accessible surface: 633.986  Positive charged surface: 416.132  Negative charged surface: 217.855  Volume: 368.875
  Hydrophobic surface: 481.926  Hydrophilic surface: 152.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00305985
ASINEX-ZINC04125779


MMs00305984
ASINEX-ZINC04125779


MMs00305983
ASINEX-ZINC04125779


MMs00305986
ASINEX-ZINC04125779