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CHEMSTAR-ZINC03073667

 MMsINC code: MMs01082924
Type: Neutral
Formula: C27H38N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)N\N=C\c1ccc(cc1)C(C)C)C(C)(C)C
InChI:   InChI=1/C27H38N2O2/c1-18(2)21-12-9-19(10-13-21)17-28-29-24(30)14-11-20-15-22(26(3,4)5)25(31)23(16-20)27(6,7)8/h9-10,12-13,15-18,31H,11,14H2,1-8H3,(H,29,30)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -8.03621  SlogP: 6.19347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378344  Sterimol/B1: 2.60877  Sterimol/B2: 4.84725  Sterimol/B3: 5.40835
  Sterimol/B4: 7.34918  Sterimol/L: 21.4758 
 
 Surface and Volume Properties
  Accessible surface: 793.48  Positive charged surface: 536.247  Negative charged surface: 257.233  Volume: 457.125
  Hydrophobic surface: 561.983  Hydrophilic surface: 231.497
 
 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.