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ENAMINE-ZINC03343683

 MMsINC code: MMs01384710
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1c2c(ccc(NC(=O)C3CC(=O)N(C3)c3ccccc3OCC)c2)C(=CC1=O)C
InChI:   InChI=1/C23H22N2O5/c1-3-29-19-7-5-4-6-18(19)25-13-15(11-21(25)26)23(28)24-16-8-9-17-14(2)10-22(27)30-20(17)12-16/h4-10,12,15H,3,11,13H2,1-2H3,(H,24,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.35876  SlogP: 3.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767586  Sterimol/B1: 2.46495  Sterimol/B2: 2.69557  Sterimol/B3: 6.52957
  Sterimol/B4: 7.95291  Sterimol/L: 19.3285 
 
 Surface and Volume Properties
  Accessible surface: 689.414  Positive charged surface: 420.945  Negative charged surface: 268.469  Volume: 378.875
  Hydrophobic surface: 529.902  Hydrophilic surface: 159.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.