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PUBCHEM-ZINC06079811

 MMsINC code: MMs03532398
Type: Neutral
Formula: C22H20N4O4
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCCn2ccnc2)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C22H20N4O4/c27-17-4-1-3-16(13-17)19-18(20(28)15-5-7-23-8-6-15)21(29)22(30)26(19)11-2-10-25-12-9-24-14-25/h1,3-9,12-14,19,27,29H,2,10-11H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -2.73685  SlogP: 3.0142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124376  Sterimol/B1: 2.49173  Sterimol/B2: 3.95429  Sterimol/B3: 5.91822
  Sterimol/B4: 7.35114  Sterimol/L: 17.6582 
 
 Surface and Volume Properties
  Accessible surface: 643.287  Positive charged surface: 443.229  Negative charged surface: 200.058  Volume: 371.5
  Hydrophobic surface: 431.866  Hydrophilic surface: 211.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03532399
PUBCHEM-ZINC06079811


MMs03532400
PUBCHEM-ZINC06079811


MMs03532401
PUBCHEM-ZINC06079811