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PUBCHEM-ZINC01656645

 MMsINC code: MMs02818038
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)(Cc1ccccc1)Cc1[nH+]cc([O-])cc1)CC
InChI:   InChI=1/C24H24N2O4/c1-2-30-23(29)24(15-18-9-5-3-6-10-18,16-20-13-14-21(27)17-25-20)26-22(28)19-11-7-4-8-12-19/h3-14,17,27H,2,15-16H2,1H3,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.69402  SlogP: 3.16154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357525  Sterimol/B1: 3.12324  Sterimol/B2: 5.44229  Sterimol/B3: 7.00125
  Sterimol/B4: 7.56736  Sterimol/L: 13.5574 
 
 Surface and Volume Properties
  Accessible surface: 633.224  Positive charged surface: 353.726  Negative charged surface: 279.498  Volume: 392.25
  Hydrophobic surface: 513.864  Hydrophilic surface: 119.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.