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CHEMBRIDGE-ZINC00995087

 MMsINC code: MMs00650875
Type: Neutral
Formula: C27H26N2O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C27H26N2O3/c1-18-8-4-5-9-20(18)24-17-22(21-10-6-7-11-23(21)29-24)27(30)28-15-14-19-12-13-25(31-2)26(16-19)32-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -6.91878  SlogP: 5.19989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832023  Sterimol/B1: 4.10736  Sterimol/B2: 5.40783  Sterimol/B3: 5.72131
  Sterimol/B4: 8.0527  Sterimol/L: 19.6044 
 
 Surface and Volume Properties
  Accessible surface: 753.429  Positive charged surface: 498.564  Negative charged surface: 246.282  Volume: 424
  Hydrophobic surface: 687.185  Hydrophilic surface: 66.244
 
 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.