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ENAMINE-ZINC03238731

 MMsINC code: MMs01323463
Type: Neutral
Formula: C26H26N2O3
SMILES:   Oc1ccccc1C=C(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H26N2O3/c1-18(20-11-5-3-6-12-20)27-25(30)23(17-22-15-9-10-16-24(22)29)26(31)28-19(2)21-13-7-4-8-14-21/h3-19,29H,1-2H3,(H,27,30)(H,28,31)/b23-17-/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.04726  SlogP: 4.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144914  Sterimol/B1: 2.1925  Sterimol/B2: 5.54796  Sterimol/B3: 6.93293
  Sterimol/B4: 7.30981  Sterimol/L: 16.5832 
 
 Surface and Volume Properties
  Accessible surface: 709.723  Positive charged surface: 423.569  Negative charged surface: 286.154  Volume: 417.625
  Hydrophobic surface: 597.461  Hydrophilic surface: 112.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01323464
ENAMINE-ZINC03238731