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PUBCHEM-ZINC05797696

 MMsINC code: MMs03390442
Type: Ionized
Formula: C22H22N3O3-
SMILES:   O=C([O-])C(NC(=O)\C=C\c1ccc(N(C)C)cc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N3O3/c1-25(2)17-10-7-15(8-11-17)9-12-21(26)24-20(22(27)28)13-16-14-23-19-6-4-3-5-18(16)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,26)(H,27,28)/p-1/b12-9+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.3398  SlogP: 1.72447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994481  Sterimol/B1: 3.35983  Sterimol/B2: 4.92645  Sterimol/B3: 5.70502
  Sterimol/B4: 6.01911  Sterimol/L: 17.0672 
 
 Surface and Volume Properties
  Accessible surface: 652.162  Positive charged surface: 420.121  Negative charged surface: 228.943  Volume: 372
  Hydrophobic surface: 496.156  Hydrophilic surface: 156.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03390441
PUBCHEM-ZINC05797696