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CHEMDIV-ZINC03633568

 MMsINC code: MMs00912288
Type: Neutral
Formula: C26H29NO4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)CC(c1cccc(C)c1O)c1ccccc1
InChI:   InChI=1/C26H29NO4/c1-18-8-7-11-21(26(18)29)22(20-9-5-4-6-10-20)17-25(28)27-15-14-19-12-13-23(30-2)24(16-19)31-3/h4-13,16,22,29H,14-15,17H2,1-3H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -4.84551  SlogP: 4.59869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669607  Sterimol/B1: 3.16553  Sterimol/B2: 3.78344  Sterimol/B3: 5.225
  Sterimol/B4: 9.09081  Sterimol/L: 20.6239 
 
 Surface and Volume Properties
  Accessible surface: 752.982  Positive charged surface: 528.901  Negative charged surface: 224.081  Volume: 423.875
  Hydrophobic surface: 669.449  Hydrophilic surface: 83.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.