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CHEMBRIDGE-ZINC02749881

 MMsINC code: MMs00715139
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C(NCC(CNC(=O)c1c2c(ccc1)cccc2)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c1-27(2,17-28-25(30)23-15-7-11-19-9-3-5-13-21(19)23)18-29-26(31)24-16-8-12-20-10-4-6-14-22(20)24/h3-16H,17-18H2,1-2H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.83255  SlogP: 5.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012309  Sterimol/B1: 2.31422  Sterimol/B2: 4.22181  Sterimol/B3: 4.91691
  Sterimol/B4: 5.57999  Sterimol/L: 22.4553 
 
 Surface and Volume Properties
  Accessible surface: 697.829  Positive charged surface: 384.551  Negative charged surface: 294.62  Volume: 416.75
  Hydrophobic surface: 610.953  Hydrophilic surface: 86.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.