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MDPI-ZINC03845542

 MMsINC code: MMs02178875
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C(=O)c1cc2c(nc1C)c(NC(=O)C)c1nc(C)c(cc1c2)C(OCC)=O)CC
InChI:   InChI=1/C22H23N3O5/c1-6-29-21(27)16-9-14-8-15-10-17(22(28)30-7-2)12(4)24-19(15)20(25-13(5)26)18(14)23-11(16)3/h8-10H,6-7H2,1-5H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.81607  SlogP: 3.71164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013804  Sterimol/B1: 1.9732  Sterimol/B2: 2.70617  Sterimol/B3: 2.90996
  Sterimol/B4: 12.023  Sterimol/L: 17.3804 
 
 Surface and Volume Properties
  Accessible surface: 705.81  Positive charged surface: 495.468  Negative charged surface: 199.49  Volume: 383.75
  Hydrophobic surface: 548.18  Hydrophilic surface: 157.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.