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IBS-ZINC04973894

 MMsINC code: MMs01909641
Type: Neutral
Formula: C24H19N3O4
SMILES:   O1c2c(OCC1C(=O)N\N=C/1\c3c(N(Cc4ccccc4)C\1=O)cccc3)cccc2
InChI:   InChI=1/C24H19N3O4/c28-23(21-15-30-19-12-6-7-13-20(19)31-21)26-25-22-17-10-4-5-11-18(17)27(24(22)29)14-16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H,26,28)/b25-22+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=159.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -6.12583  SlogP: 3.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535618  Sterimol/B1: 2.41478  Sterimol/B2: 3.51627  Sterimol/B3: 5.88709
  Sterimol/B4: 7.17268  Sterimol/L: 19.6299 
 
 Surface and Volume Properties
  Accessible surface: 674.228  Positive charged surface: 372.317  Negative charged surface: 301.911  Volume: 382.5
  Hydrophobic surface: 544.524  Hydrophilic surface: 129.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.