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PUBCHEM-ZINC05488552

 MMsINC code: MMs03283958
Type: Tautomer
Formula: C24H28N2O3
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCN(CC)CC)C1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.61668  SlogP: 3.9357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114709  Sterimol/B1: 4.22536  Sterimol/B2: 4.47169  Sterimol/B3: 4.48929
  Sterimol/B4: 6.41289  Sterimol/L: 16.2457 
 
 Surface and Volume Properties
  Accessible surface: 638.263  Positive charged surface: 426.298  Negative charged surface: 211.965  Volume: 397.5
  Hydrophobic surface: 478.275  Hydrophilic surface: 159.988
 
 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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Parent related molecule:


MMs03283956
PUBCHEM-ZINC05488552