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CHEMBRIDGE-ZINC00669901

MMsINC code: MMs00638908

Type: Neutral
Formula: C24H25N3O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\c1ccccc1C(=O)Nc1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-3-27(4-2)20-15-14-18(23(28)16-20)17-25-22-13-9-8-12-21(22)24(29)26-19-10-6-5-7-11-19/h5-17,28H,3-4H2,1-2H3,(H,26,29)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.49949  SlogP: 5.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384243  Sterimol/B1: 3.17601  Sterimol/B2: 3.60374  Sterimol/B3: 6.16775
  Sterimol/B4: 8.0426  Sterimol/L: 17.0018 
 
 Surface and Volume Properties
  Accessible surface: 697.63  Positive charged surface: 452.745  Negative charged surface: 244.886  Volume: 394.25
  Hydrophobic surface: 571.07  Hydrophilic surface: 126.56
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.