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PUBCHEM-ZINC06457285

 MMsINC code: MMs03743583
Type: Neutral
Formula: C22H21N4O3+
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CCC[n+]2cc[nH]c2)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/h1-4,6-10,13-15,19H,5,11-12H2,(H,27,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -3.07441  SlogP: 2.7277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215552  Sterimol/B1: 2.4362  Sterimol/B2: 4.29022  Sterimol/B3: 6.64932
  Sterimol/B4: 10.1403  Sterimol/L: 15.912 
 
 Surface and Volume Properties
  Accessible surface: 656.586  Positive charged surface: 461.737  Negative charged surface: 194.848  Volume: 373.375
  Hydrophobic surface: 431.471  Hydrophilic surface: 225.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03743584
PUBCHEM-ZINC06457285