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ENAMINE-ZINC02615866

 MMsINC code: MMs01252304
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C
InChI:   InChI=1/C23H25N3O5/c1-6-30-23(29)21-16(5)24-15(4)20(21)19(27)12-31-22(28)17-7-9-18(10-8-17)26-14(3)11-13(2)25-26/h7-11,24H,6,12H2,1-5H3

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Potential Energy
Epot(MMFF94)=118.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.42549  SlogP: 3.65048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556422  Sterimol/B1: 2.51564  Sterimol/B2: 3.52224  Sterimol/B3: 5.30961
  Sterimol/B4: 10.4255  Sterimol/L: 21.6171 
 
 Surface and Volume Properties
  Accessible surface: 763.988  Positive charged surface: 450.477  Negative charged surface: 313.511  Volume: 408.25
  Hydrophobic surface: 588.24  Hydrophilic surface: 175.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.