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PUBCHEM-ZINC06380112

 MMsINC code: MMs03693702
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCN(CC)CC)C(=O)C\1=O)c1ccc(O)cc
1
InChI:   InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(16-9-11-18(27)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-19(15-17)31-3/h6-12,15,21,27-28H,4-5,13-14H2,1-3H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.10334  SlogP: 3.2598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540505  Sterimol/B1: 3.60341  Sterimol/B2: 3.9713  Sterimol/B3: 5.68155
  Sterimol/B4: 6.64926  Sterimol/L: 17.9312 
 
 Surface and Volume Properties
  Accessible surface: 688.031  Positive charged surface: 482.351  Negative charged surface: 205.679  Volume: 411.875
  Hydrophobic surface: 500.918  Hydrophilic surface: 187.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03693700
PUBCHEM-ZINC06380112