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CHEMBRIDGE-ZINC02812622

 MMsINC code: MMs00717474
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C\c1ccc(OC)cc1)/C(=O)NCCCC
InChI:   InChI=1/C24H28N2O4/c1-4-5-16-25-24(28)22(17-19-8-13-21(30-3)14-9-19)26-23(27)15-10-18-6-11-20(29-2)12-7-18/h6-15,17H,4-5,16H2,1-3H3,(H,25,28)(H,26,27)/b15-10+,22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.69363  SlogP: 3.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539812  Sterimol/B1: 3.24215  Sterimol/B2: 4.26105  Sterimol/B3: 4.51137
  Sterimol/B4: 11.0397  Sterimol/L: 16.9486 
 
 Surface and Volume Properties
  Accessible surface: 760.136  Positive charged surface: 517.364  Negative charged surface: 242.772  Volume: 411.5
  Hydrophobic surface: 647.64  Hydrophilic surface: 112.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.