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IBS-ZINC02365836

 MMsINC code: MMs01844612
Type: Ionized
Formula: C22H23N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(CCCC)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C22H24N4O4/c1-2-3-13-19(26-21(28)16-11-7-8-12-17(16)24-25-26)20(27)23-18(22(29)30)14-15-9-5-4-6-10-15/h4-12,18-19H,2-3,13-14H2,1H3,(H,23,27)(H,29,30)/p-1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -5.57237  SlogP: 2.17727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243911  Sterimol/B1: 2.48766  Sterimol/B2: 5.0126  Sterimol/B3: 6.26232
  Sterimol/B4: 10.1116  Sterimol/L: 14.9444 
 
 Surface and Volume Properties
  Accessible surface: 689.041  Positive charged surface: 379.647  Negative charged surface: 309.394  Volume: 388.125
  Hydrophobic surface: 539.254  Hydrophilic surface: 149.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01844611
IBS-ZINC02365836