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CHEMBRIDGE-ZINC02086656

 MMsINC code: MMs00702053
Type: Neutral
Formula: C27H26N2O3
SMILES:   O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C27H26N2O3/c1-31-20-14-15-22(26(17-20)32-2)25-18-23(21-12-6-7-13-24(21)29-25)27(30)28-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17-18H,8,11,16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -6.64663  SlogP: 5.28157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260501  Sterimol/B1: 2.50133  Sterimol/B2: 3.53419  Sterimol/B3: 3.8382
  Sterimol/B4: 13.8602  Sterimol/L: 18.7358 
 
 Surface and Volume Properties
  Accessible surface: 759.466  Positive charged surface: 501.606  Negative charged surface: 246.207  Volume: 425.25
  Hydrophobic surface: 692.565  Hydrophilic surface: 66.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.