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PUBCHEM-ZINC00983386

 MMsINC code: MMs02749115
Type: Neutral
Formula: C23H19N3O3
SMILES:   O(C)c1ccccc1-c1c(n(nc1C)-c1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C23H19N3O3/c1-16-22(20-13-6-7-14-21(20)29-2)23(17-9-8-12-19(15-17)26(27)28)25(24-16)18-10-4-3-5-11-18/h3-15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -7.51435  SlogP: 5.43152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19828  Sterimol/B1: 2.37704  Sterimol/B2: 4.04758  Sterimol/B3: 5.78947
  Sterimol/B4: 9.88009  Sterimol/L: 14.8021 
 
 Surface and Volume Properties
  Accessible surface: 615.419  Positive charged surface: 339.578  Negative charged surface: 275.842  Volume: 366.875
  Hydrophobic surface: 524.516  Hydrophilic surface: 90.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.