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CHEMBRIDGE-ZINC04073792

 MMsINC code: MMs00761277
Type: Ionized
Formula: C24H18N3O2-
SMILES:   O=C([O-])C(Nc1c2c(nc3c1cccc3)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.427 g/mol  logS: -5.99212  SlogP: 3.64237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116401  Sterimol/B1: 2.87472  Sterimol/B2: 5.48261  Sterimol/B3: 6.07578
  Sterimol/B4: 6.40773  Sterimol/L: 16.3017 
 
 Surface and Volume Properties
  Accessible surface: 605.2  Positive charged surface: 316.179  Negative charged surface: 277.847  Volume: 364.75
  Hydrophobic surface: 460.125  Hydrophilic surface: 145.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00761276
CHEMBRIDGE-ZINC04073792