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PUBCHEM-ZINC05488552

 MMsINC code: MMs03283957
Type: Tautomer
Formula: C24H28N2O3
SMILES:   OC1=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/h5-10,12-15,21,28H,3-4,11,16-17H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.61668  SlogP: 4.0923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102327  Sterimol/B1: 2.95006  Sterimol/B2: 3.83135  Sterimol/B3: 4.93042
  Sterimol/B4: 7.90927  Sterimol/L: 17.7221 
 
 Surface and Volume Properties
  Accessible surface: 666.018  Positive charged surface: 426.4  Negative charged surface: 239.618  Volume: 397.25
  Hydrophobic surface: 517.693  Hydrophilic surface: 148.325
 
 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