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MAYBRIDGE-ZINC04337403

 MMsINC code: MMs02169079
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(N\C(=C/c1ccc(cc1)C)\c1[nH]c2c(n1)c(C)c(C)c(C)c2C)c1ccccc
1
InChI:   InChI=1/C27H27N3O/c1-16-11-13-21(14-12-16)15-23(28-27(31)22-9-7-6-8-10-22)26-29-24-19(4)17(2)18(3)20(5)25(24)30-26/h6-15H,1-5H3,(H,28,31)(H,29,30)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.6324  SlogP: 6.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294927  Sterimol/B1: 3.20862  Sterimol/B2: 3.32011  Sterimol/B3: 3.37685
  Sterimol/B4: 9.50418  Sterimol/L: 17.7578 
 
 Surface and Volume Properties
  Accessible surface: 716.646  Positive charged surface: 417.075  Negative charged surface: 299.57  Volume: 419.25
  Hydrophobic surface: 671.235  Hydrophilic surface: 45.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.