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PUBCHEM-ZINC03146376

 MMsINC code: MMs03001156
Type: Neutral
Formula: C27H34N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)Nc1cc(nc2c1cccc2)C)C(C)(C)C
InChI:   InChI=1/C27H34N2O2/c1-17-14-23(19-10-8-9-11-22(19)28-17)29-24(30)13-12-18-15-20(26(2,3)4)25(31)21(16-18)27(5,6)7/h8-11,14-16,31H,12-13H2,1-7H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -7.2505  SlogP: 6.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892017  Sterimol/B1: 2.19731  Sterimol/B2: 3.48876  Sterimol/B3: 6.76618
  Sterimol/B4: 8.28112  Sterimol/L: 18.1687 
 
 Surface and Volume Properties
  Accessible surface: 738.009  Positive charged surface: 479.154  Negative charged surface: 254.018  Volume: 436.125
  Hydrophobic surface: 575.601  Hydrophilic surface: 162.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.