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CHEMDIV-ZINC02687745

 MMsINC code: MMs00884098
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C27H25N3O2/c1-4-32-21-10-8-20(9-11-21)26-24-17-30(16-19-7-5-6-18(2)14-19)25-13-12-22(31-3)15-23(25)27(24)29-28-26/h5-15,17H,4,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=182.85 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: 0.0444384  Sterimol/B1: 3.27271  Sterimol/B2: 4.09396  Sterimol/B3: 5.69613
  Sterimol/B4: 6.83612  Sterimol/L: 19.9829 
 
 Surface and Volume Properties
  Accessible surface: 742.206  Positive charged surface: 464.383  Negative charged surface: 277.823  Volume: 418.5
  Hydrophobic surface: 630.936  Hydrophilic surface: 111.27
 
 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.