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IBS-ZINC02129934

 MMsINC code: MMs01792492
Type: Ionized
Formula: C22H19N4O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C22H20N4O4/c27-20(9-10-26-13-24-18-8-4-2-6-16(18)21(26)28)25-19(22(29)30)11-14-12-23-17-7-3-1-5-15(14)17/h1-8,12-13,19,23H,9-11H2,(H,25,27)(H,29,30)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.418 g/mol  logS: -4.41179  SlogP: 1.15097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117953  Sterimol/B1: 2.63948  Sterimol/B2: 3.19556  Sterimol/B3: 5.40122
  Sterimol/B4: 8.00999  Sterimol/L: 16.4605 
 
 Surface and Volume Properties
  Accessible surface: 618.575  Positive charged surface: 351.236  Negative charged surface: 264.359  Volume: 371.625
  Hydrophobic surface: 402.956  Hydrophilic surface: 215.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01792491
IBS-ZINC02129934