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CHEMDIV-ZINC05175619

 MMsINC code: MMs00993888
Type: Neutral
Formula: C27H28N2O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)C(C)(C)C)c(cc1)C)cc(cc2)CC
InChI:   InChI=1/C27H28N2O2/c1-6-18-8-14-24-23(15-18)29-26(31-24)20-9-7-17(2)22(16-20)28-25(30)19-10-12-21(13-11-19)27(3,4)5/h7-16H,6H2,1-5H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -9.83973  SlogP: 6.91539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198206  Sterimol/B1: 2.33099  Sterimol/B2: 3.19305  Sterimol/B3: 4.39348
  Sterimol/B4: 8.87918  Sterimol/L: 22.2293 
 
 Surface and Volume Properties
  Accessible surface: 740.915  Positive charged surface: 456.667  Negative charged surface: 284.247  Volume: 423.25
  Hydrophobic surface: 599.419  Hydrophilic surface: 141.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.