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CHEMBRIDGE-ZINC04820195

 MMsINC code: MMs00792433
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CC)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.612  SlogP: 3.47252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838787  Sterimol/B1: 2.33927  Sterimol/B2: 2.68822  Sterimol/B3: 5.30826
  Sterimol/B4: 11.1061  Sterimol/L: 17.5002 
 
 Surface and Volume Properties
  Accessible surface: 691.744  Positive charged surface: 494.817  Negative charged surface: 196.928  Volume: 405.375
  Hydrophobic surface: 568.319  Hydrophilic surface: 123.425
 
 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:


MMs00792430
CHEMBRIDGE-ZINC04820195