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CHEMDIV-ZINC06749264

 MMsINC code: MMs01011896
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(CCC)c1ccccc1C)c1nc(n2c1CCCCC2)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-4-17-29(22-11-8-7-10-20(22)3)26(30)24-23-12-6-5-9-18-28(23)25(27-24)21-15-13-19(2)14-16-21/h7-8,10-11,13-16H,4-6,9,12,17-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.69116  SlogP: 6.21651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976272  Sterimol/B1: 4.07173  Sterimol/B2: 4.31745  Sterimol/B3: 5.88444
  Sterimol/B4: 7.27585  Sterimol/L: 16.9368 
 
 Surface and Volume Properties
  Accessible surface: 663.887  Positive charged surface: 463.855  Negative charged surface: 200.032  Volume: 417.25
  Hydrophobic surface: 618.611  Hydrophilic surface: 45.276
 
 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.