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PUBCHEM-ZINC06655273

 MMsINC code: MMs03835019
Type: Neutral
Formula: C24H21N3O2
SMILES:   OC1(c2c(-c3c1cccc3)cccc2)C\C=C(/OCC)\n1nnc2c1cccc2
InChI:   InChI=1/C24H21N3O2/c1-2-29-23(27-22-14-8-7-13-21(22)25-26-27)15-16-24(28)19-11-5-3-9-17(19)18-10-4-6-12-20(18)24/h3-15,28H,2,16H2,1H3/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.02213  SlogP: 4.8843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252808  Sterimol/B1: 2.56194  Sterimol/B2: 3.91393  Sterimol/B3: 6.5332
  Sterimol/B4: 9.88434  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 630.485  Positive charged surface: 331.04  Negative charged surface: 289.889  Volume: 371.75
  Hydrophobic surface: 523.935  Hydrophilic surface: 106.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.