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PUBCHEM-ZINC06778710

 MMsINC code: MMs03858814
Type: Neutral
Formula: C25H36N2O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)NCCCOCC(CCCC)CC)cc1
InChI:   InChI=1/C25H36N2O3/c1-3-5-10-21(4-2)19-29-18-9-17-26-25(28)27-23-13-15-24(16-14-23)30-20-22-11-7-6-8-12-22/h6-8,11-16,21H,3-5,9-10,17-20H2,1-2H3,(H2,26,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -6.38251  SlogP: 6.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155444  Sterimol/B1: 2.0946  Sterimol/B2: 3.37359  Sterimol/B3: 4.10713
  Sterimol/B4: 8.89417  Sterimol/L: 27.0843 
 
 Surface and Volume Properties
  Accessible surface: 842.888  Positive charged surface: 594.926  Negative charged surface: 247.962  Volume: 441.25
  Hydrophobic surface: 719.393  Hydrophilic surface: 123.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.