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PUBCHEM-ZINC06294350

 MMsINC code: MMs03662415
Type: Tautomer
Formula: C24H28N2O4
SMILES:   Oc1cc(ccc1)C\1N(CCCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-3-25(4-2)14-9-15-26-21(18-12-8-13-19(27)16-18)20(23(29)24(26)30)22(28)17-10-6-5-7-11-17/h5-8,10-13,16,21,27-28H,3-4,9,14-15H2,1-2H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.25473  SlogP: 3.6413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100644  Sterimol/B1: 2.49945  Sterimol/B2: 3.36924  Sterimol/B3: 4.91415
  Sterimol/B4: 9.8201  Sterimol/L: 17.4392 
 
 Surface and Volume Properties
  Accessible surface: 706.337  Positive charged surface: 461.926  Negative charged surface: 244.411  Volume: 405.875
  Hydrophobic surface: 518.129  Hydrophilic surface: 188.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03662413
PUBCHEM-ZINC06294350