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PUBCHEM-ZINC05500975

 MMsINC code: MMs03288513
Type: Neutral
Formula: C22H23N5O4
SMILES:   O(C(C)(C)c1ccc(N=Nc2ccccc2)cc1)C(=O)NC(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C22H23N5O4/c1-22(2,31-21(30)25-19(20(28)29)12-18-13-23-14-24-18)15-8-10-17(11-9-15)27-26-16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,23,24)(H,25,30)(H,28,29)/b27-26+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.7374  SlogP: 4.79377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663853  Sterimol/B1: 2.03978  Sterimol/B2: 3.72473  Sterimol/B3: 6.01285
  Sterimol/B4: 7.33604  Sterimol/L: 20.6884 
 
 Surface and Volume Properties
  Accessible surface: 738.195  Positive charged surface: 463.081  Negative charged surface: 275.114  Volume: 397.75
  Hydrophobic surface: 552.816  Hydrophilic surface: 185.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.