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PUBCHEM-ZINC00580519

 MMsINC code: MMs02709492
Type: Neutral
Formula: C21H19N3O2
SMILES:   O=C(N\N=C(/C)\c1cc2c(cc1)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H19N3O2/c1-14(18-8-7-16-5-3-4-6-19(16)13-18)23-24-21(26)17-9-11-20(12-10-17)22-15(2)25/h3-13H,1-2H3,(H,22,25)(H,24,26)/b23-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.93164  SlogP: 3.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305658  Sterimol/B1: 2.46324  Sterimol/B2: 2.93458  Sterimol/B3: 3.5648
  Sterimol/B4: 9.62154  Sterimol/L: 17.6175 
 
 Surface and Volume Properties
  Accessible surface: 620.671  Positive charged surface: 336.254  Negative charged surface: 273.485  Volume: 337.25
  Hydrophobic surface: 508.595  Hydrophilic surface: 112.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.