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PUBCHEM-ZINC06379954

 MMsINC code: MMs03693355
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-16-31-20-13-8-12-19(17-20)23(28)21-22(18-10-6-5-7-11-18)27(25(30)24(21)29)15-9-14-26(2)3/h5-8,10-13,17,22,28H,4,9,14-16H2,1-3H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.54162  SlogP: 3.9443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623696  Sterimol/B1: 3.57018  Sterimol/B2: 4.02868  Sterimol/B3: 4.84791
  Sterimol/B4: 9.2942  Sterimol/L: 21.2373 
 
 Surface and Volume Properties
  Accessible surface: 747.282  Positive charged surface: 518.267  Negative charged surface: 229.016  Volume: 424.625
  Hydrophobic surface: 630.281  Hydrophilic surface: 117.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03693351
PUBCHEM-ZINC06379954