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ENAMINE-ZINC05511537

 MMsINC code: MMs01618659
Type: Tautomer
Formula: C25H26N2O3
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C25H26N2O3/c28-25(26-17-20(23-13-8-16-29-23)27-14-6-1-7-15-27)24-18-9-2-4-11-21(18)30-22-12-5-3-10-19(22)24/h2-5,8-13,16,20,24H,1,6-7,14-15,17H2,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.9554  SlogP: 4.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10134  Sterimol/B1: 3.10472  Sterimol/B2: 3.29131  Sterimol/B3: 4.28159
  Sterimol/B4: 8.75712  Sterimol/L: 16.05 
 
 Surface and Volume Properties
  Accessible surface: 640.137  Positive charged surface: 405.911  Negative charged surface: 234.226  Volume: 394.875
  Hydrophobic surface: 610.939  Hydrophilic surface: 29.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01618658
ENAMINE-ZINC05511537