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ENAMINE-ZINC04865235

 MMsINC code: MMs01559773
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(Nc1ccccc1C(C)C)Cn1c2c(nc1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C26H25N3O/c1-19(2)21-12-6-7-13-22(21)28-26(30)18-29-24-15-9-8-14-23(24)27-25(29)17-16-20-10-4-3-5-11-20/h3-17,19H,18H2,1-2H3,(H,28,30)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.96503  SlogP: 6.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127902  Sterimol/B1: 2.43415  Sterimol/B2: 6.83899  Sterimol/B3: 7.89916
  Sterimol/B4: 8.09827  Sterimol/L: 14.6554 
 
 Surface and Volume Properties
  Accessible surface: 726.384  Positive charged surface: 411.77  Negative charged surface: 314.614  Volume: 406.5
  Hydrophobic surface: 647.515  Hydrophilic surface: 78.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.