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ENAMINE-ZINC03283841

 MMsINC code: MMs01349465
Type: Neutral
Formula: C27H26N2O4
SMILES:   OC(=O)c1ccc(cc1)C=C(C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H26N2O4/c30-25(28-17-15-20-7-3-1-4-8-20)24(19-22-11-13-23(14-12-22)27(32)33)26(31)29-18-16-21-9-5-2-6-10-21/h1-14,19H,15-18H2,(H,28,30)(H,29,31)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -5.84713  SlogP: 3.48594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540955  Sterimol/B1: 3.56962  Sterimol/B2: 3.82856  Sterimol/B3: 6.34332
  Sterimol/B4: 7.56257  Sterimol/L: 20.0264 
 
 Surface and Volume Properties
  Accessible surface: 788.447  Positive charged surface: 454.595  Negative charged surface: 333.852  Volume: 435.625
  Hydrophobic surface: 619.751  Hydrophilic surface: 168.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01349466
ENAMINE-ZINC03283841