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IBS-ZINC04729122

 MMsINC code: MMs01889883
Type: Neutral
Formula: C27H30N4
SMILES:   [nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/N(C)c3ccccc3)\c12)(C)C)CCC
InChI:   InChI=1/C27H30N4/c1-5-11-21-24-19-14-9-10-15-20(19)29-26(24)25-22(28-21)16-27(2,3)17-23(25)30-31(4)18-12-7-6-8-13-18/h6-10,12-15,29H,5,11,16-17H2,1-4H3/b30-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -6.74103  SlogP: 6.48144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12458  Sterimol/B1: 3.67006  Sterimol/B2: 4.72822  Sterimol/B3: 5.77099
  Sterimol/B4: 8.46261  Sterimol/L: 17.057 
 
 Surface and Volume Properties
  Accessible surface: 700.447  Positive charged surface: 454.557  Negative charged surface: 236.802  Volume: 425
  Hydrophobic surface: 629.356  Hydrophilic surface: 71.091
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.