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NCID-ZINC01735310

 MMsINC code: MMs02357392
Type: Ionized
Formula: C24H18N3O2-
SMILES:   O=C([O-])c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(N(CCC#N)C)cc1
InChI:   InChI=1/C24H19N3O2/c1-27(12-4-11-25)19-9-7-16(8-10-19)22-15-21(24(28)29)20-13-17-5-2-3-6-18(17)14-23(20)26-22/h2-3,5-10,13-15H,4,12H2,1H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.427 g/mol  logS: -6.66303  SlogP: 3.76838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335109  Sterimol/B1: 2.54486  Sterimol/B2: 2.70315  Sterimol/B3: 5.27606
  Sterimol/B4: 8.03407  Sterimol/L: 20.0078 
 
 Surface and Volume Properties
  Accessible surface: 653.556  Positive charged surface: 354.321  Negative charged surface: 279.611  Volume: 370.25
  Hydrophobic surface: 468.214  Hydrophilic surface: 185.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02357391
NCID-ZINC01735310