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ENAMINE-ZINC03474740

 MMsINC code: MMs01463005
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H28N2O3/c1-4-21-18(3)24(20-12-8-9-13-22(20)27-21)25(29)30-16-23(28)26-17(2)14-15-19-10-6-5-7-11-19/h5-13,17H,4,14-16H2,1-3H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.5617  SlogP: 4.39986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553751  Sterimol/B1: 2.30903  Sterimol/B2: 2.50412  Sterimol/B3: 5.94298
  Sterimol/B4: 9.18277  Sterimol/L: 20.4598 
 
 Surface and Volume Properties
  Accessible surface: 747.238  Positive charged surface: 449.501  Negative charged surface: 292.558  Volume: 411.125
  Hydrophobic surface: 621.807  Hydrophilic surface: 125.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.