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ENAMINE-ZINC04220110

 MMsINC code: MMs01536426
Type: Neutral
Formula: C23H25N3O5
SMILES:   O=C1Nc2c(N(C(=O)COC(=O)CC(NC(=O)C)c3ccccc3)C1(C)C)cccc2
InChI:   InChI=1/C23H25N3O5/c1-15(27)24-18(16-9-5-4-6-10-16)13-21(29)31-14-20(28)26-19-12-8-7-11-17(19)25-22(30)23(26,2)3/h4-12,18H,13-14H2,1-3H3,(H,24,27)(H,25,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.72425  SlogP: 2.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0762899  Sterimol/B1: 2.41481  Sterimol/B2: 2.46373  Sterimol/B3: 6.20487
  Sterimol/B4: 8.34891  Sterimol/L: 18.0884 
 
 Surface and Volume Properties
  Accessible surface: 700.917  Positive charged surface: 415.455  Negative charged surface: 285.462  Volume: 396.75
  Hydrophobic surface: 521.162  Hydrophilic surface: 179.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.