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CHEMDIV-ZINC02688733

 MMsINC code: MMs00884164
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C27H25N3O2/c1-4-32-22-13-14-25-23(15-22)27-24(17-30(25)16-19-7-5-18(2)6-8-19)26(28-29-27)20-9-11-21(31-3)12-10-20/h5-15,17H,4,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=183.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.26754  SlogP: 5.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624036  Sterimol/B1: 2.61044  Sterimol/B2: 3.41935  Sterimol/B3: 4.33533
  Sterimol/B4: 10.8949  Sterimol/L: 20.4422 
 
 Surface and Volume Properties
  Accessible surface: 722.188  Positive charged surface: 458.889  Negative charged surface: 263.299  Volume: 419.625
  Hydrophobic surface: 614.91  Hydrophilic surface: 107.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.