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ENAMINE-ZINC03261239

 MMsINC code: MMs01336880
Type: Neutral
Formula: C26H32N2O5
SMILES:   O(C)c1cc(C(=O)C=2C=C(C(=O)NC3CCCCC3)C(=O)N(C=2)C2CCCCC2)c(O)
cc1
InChI:   InChI=1/C26H32N2O5/c1-33-20-12-13-23(29)21(15-20)24(30)17-14-22(25(31)27-18-8-4-2-5-9-18)26(32)28(16-17)19-10-6-3-7-11-19/h12-16,18-19,29H,2-11H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.551 g/mol  logS: -5.50606  SlogP: 4.0176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108106  Sterimol/B1: 2.43117  Sterimol/B2: 6.3505  Sterimol/B3: 6.62703
  Sterimol/B4: 8.08412  Sterimol/L: 16.5326 
 
 Surface and Volume Properties
  Accessible surface: 764.759  Positive charged surface: 558.635  Negative charged surface: 206.124  Volume: 433.5
  Hydrophobic surface: 640.72  Hydrophilic surface: 124.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.