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PUBCHEM-ZINC05978447

 MMsINC code: MMs03473815
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCCC)c1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-13-30-18-7-5-6-17(15-18)20-19(21(26)16-8-10-24-11-9-16)22(27)23(28)25(20)12-14-29-2/h5-11,15,20,26H,3-4,12-14H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.84168  SlogP: 3.4241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117642  Sterimol/B1: 3.73016  Sterimol/B2: 4.35231  Sterimol/B3: 5.39787
  Sterimol/B4: 6.89577  Sterimol/L: 16.9005 
 
 Surface and Volume Properties
  Accessible surface: 655.144  Positive charged surface: 482.689  Negative charged surface: 172.455  Volume: 394.25
  Hydrophobic surface: 499.734  Hydrophilic surface: 155.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03473812
PUBCHEM-ZINC05978447