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ENAMINE-ZINC04219598

 MMsINC code: MMs01536402
Type: Neutral
Formula: C23H23N3O5
SMILES:   O(C)c1cc2c(nc(cc2C(OCC(=O)NC(=O)NC(C)C)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H23N3O5/c1-14(2)24-23(29)26-21(27)13-31-22(28)18-12-20(15-7-5-4-6-8-15)25-19-10-9-16(30-3)11-17(18)19/h4-12,14H,13H2,1-3H3,(H2,24,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.85623  SlogP: 3.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115607  Sterimol/B1: 2.1573  Sterimol/B2: 4.40612  Sterimol/B3: 7.98886
  Sterimol/B4: 8.00004  Sterimol/L: 19.4096 
 
 Surface and Volume Properties
  Accessible surface: 741.335  Positive charged surface: 470.722  Negative charged surface: 258.983  Volume: 397.625
  Hydrophobic surface: 538.28  Hydrophilic surface: 203.055
 
 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.