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ENAMINE-ZINC03412580

 MMsINC code: MMs01426737
Type: Neutral
Formula: C26H26N4O3
SMILES:   O(C(=O)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C26H26N4O3/c1-16(2)30-25-22(14-27-30)21(13-23(29-25)19-8-6-5-7-9-19)26(32)33-15-24(31)28-20-11-10-17(3)18(4)12-20/h5-14,16H,15H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -7.91613  SlogP: 5.18704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195428  Sterimol/B1: 3.20399  Sterimol/B2: 4.03867  Sterimol/B3: 6.6104
  Sterimol/B4: 6.61781  Sterimol/L: 21.0124 
 
 Surface and Volume Properties
  Accessible surface: 781.636  Positive charged surface: 481.681  Negative charged surface: 289.28  Volume: 433.625
  Hydrophobic surface: 642.094  Hydrophilic surface: 139.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.