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PUBCHEM-ZINC06161345

 MMsINC code: MMs03572649
Type: Neutral
Formula: C22H21N4O3+
SMILES:   O=C1C(C(=O)c2ccncc2)C(N(CCC[n+]2cc[nH]c2)C1=O)c1ccccc1
InChI:   InChI=1/C22H20N4O3/c27-20(17-7-9-23-10-8-17)18-19(16-5-2-1-3-6-16)26(22(29)21(18)28)13-4-12-25-14-11-24-15-25/h1-3,5-11,14-15,18-19H,4,12-13H2/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8244 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: 0.138259  Sterimol/B1: 2.50851  Sterimol/B2: 3.49699  Sterimol/B3: 6.0062
  Sterimol/B4: 10.3022  Sterimol/L: 16.736 
 
 Surface and Volume Properties
  Accessible surface: 664.249  Positive charged surface: 463.083  Negative charged surface: 201.166  Volume: 372.5
  Hydrophobic surface: 447.948  Hydrophilic surface: 216.301
 
 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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Ions/Tautomers related molecules


MMs03572650
PUBCHEM-ZINC06161345