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IBS-ZINC02138676

 MMsINC code: MMs01794402
Type: Ionized
Formula: C23H24N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C23H25N3O4/c1-15(2)12-19(23(29)30)25-21(27)20(13-16-8-4-3-5-9-16)26-14-24-18-11-7-6-10-17(18)22(26)28/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,25,27)(H,29,30)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -5.79939  SlogP: 1.69427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137222  Sterimol/B1: 2.77286  Sterimol/B2: 4.66519  Sterimol/B3: 5.3085
  Sterimol/B4: 7.92297  Sterimol/L: 14.2507 
 
 Surface and Volume Properties
  Accessible surface: 676.858  Positive charged surface: 382.055  Negative charged surface: 294.803  Volume: 393.625
  Hydrophobic surface: 498.438  Hydrophilic surface: 178.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01794401
IBS-ZINC02138676