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IBS-ZINC02131404

 MMsINC code: MMs01792999
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H22N4O4/c1-2-20(27-13-25-18-10-6-4-8-16(18)22(27)29)21(28)26-19(23(30)31)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,2,11H2,1H3,(H,26,28)(H,30,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.7984  SlogP: 2.87417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198379  Sterimol/B1: 2.46328  Sterimol/B2: 6.34871  Sterimol/B3: 6.37414
  Sterimol/B4: 7.6767  Sterimol/L: 15.5025 
 
 Surface and Volume Properties
  Accessible surface: 657.109  Positive charged surface: 380.321  Negative charged surface: 273.723  Volume: 389.625
  Hydrophobic surface: 440.493  Hydrophilic surface: 216.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01793000
IBS-ZINC02131404