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ENAMINE-ZINC05603930

 MMsINC code: MMs01627030
Type: Neutral
Formula: C26H25N3O2
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N/c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-3-29(4-2)22-15-12-20-16-23(25(27)30)26(31-24(20)17-22)28-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3,(H2,27,30)/b28-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.98599  SlogP: 5.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478286  Sterimol/B1: 3.28359  Sterimol/B2: 3.82951  Sterimol/B3: 4.35351
  Sterimol/B4: 6.17299  Sterimol/L: 20.9396 
 
 Surface and Volume Properties
  Accessible surface: 685.887  Positive charged surface: 418.16  Negative charged surface: 259.639  Volume: 409.375
  Hydrophobic surface: 526.497  Hydrophilic surface: 159.39
 
 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.