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AURORAFEINCHEMIE-ZINC02271161

 MMsINC code: MMs00452245
Type: Neutral
Formula: C26H27N3O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NC(Cc1ccccc1)C
InChI:   InChI=1/C26H27N3O/c1-18(14-19-10-6-4-7-11-19)28-25-22(16-27)21-15-26(2,3)30-17-23(21)24(29-25)20-12-8-5-9-13-20/h4-13,18H,14-15,17H2,1-3H3,(H,28,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.09164  SlogP: 5.78102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217771  Sterimol/B1: 2.32903  Sterimol/B2: 5.81811  Sterimol/B3: 7.16643
  Sterimol/B4: 7.70321  Sterimol/L: 14.1869 
 
 Surface and Volume Properties
  Accessible surface: 678.336  Positive charged surface: 404.542  Negative charged surface: 271.776  Volume: 408.25
  Hydrophobic surface: 539.271  Hydrophilic surface: 139.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.