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PUBCHEM-ZINC02857733

 MMsINC code: MMs02942109
Type: Neutral
Formula: C26H28N2O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(=O)NC(C)c1ccc(OC)cc1)C
InChI:   InChI=1/C26H28N2O4/c1-17(19-9-13-23(31-3)14-10-19)27-25(29)21-5-7-22(8-6-21)26(30)28-18(2)20-11-15-24(32-4)16-12-20/h5-18H,1-4H3,(H,27,29)(H,28,30)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -5.96812  SlogP: 4.8768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474237  Sterimol/B1: 2.01893  Sterimol/B2: 4.67079  Sterimol/B3: 6.36852
  Sterimol/B4: 8.46925  Sterimol/L: 19.3903 
 
 Surface and Volume Properties
  Accessible surface: 770.91  Positive charged surface: 489.497  Negative charged surface: 281.413  Volume: 430.125
  Hydrophobic surface: 643.053  Hydrophilic surface: 127.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.