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PUBCHEM-ZINC06457285

 MMsINC code: MMs03743584
Type: Tautomer
Formula: C22H21N4O3+
SMILES:   O=C1C(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/h1-4,6-10,13-15,18-19H,5,11-12H2/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -2.97275  SlogP: 2.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141622  Sterimol/B1: 2.57469  Sterimol/B2: 2.93542  Sterimol/B3: 6.82239
  Sterimol/B4: 6.87881  Sterimol/L: 17.7845 
 
 Surface and Volume Properties
  Accessible surface: 631.567  Positive charged surface: 445.177  Negative charged surface: 186.39  Volume: 366.875
  Hydrophobic surface: 411.332  Hydrophilic surface: 220.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03743583
PUBCHEM-ZINC06457285