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ENAMINE-ZINC06508608

 MMsINC code: MMs01665056
Type: Neutral
Formula: C21H23N3O5
SMILES:   O=C1NC(C)C(C(OCC)=O)=C(N1)COC(=O)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C21H23N3O5/c1-5-28-20(26)18-13(4)23-21(27)24-17(18)10-29-19(25)15-9-12(3)22-16-7-6-11(2)8-14(15)16/h6-9,13H,5,10H2,1-4H3,(H2,23,24,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.94864  SlogP: 2.52694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15589  Sterimol/B1: 2.23855  Sterimol/B2: 2.511  Sterimol/B3: 6.79885
  Sterimol/B4: 9.38237  Sterimol/L: 16.1869 
 
 Surface and Volume Properties
  Accessible surface: 686.315  Positive charged surface: 426.91  Negative charged surface: 254.153  Volume: 369.75
  Hydrophobic surface: 474.438  Hydrophilic surface: 211.877
 
 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.