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IBS-ZINC04674121

 MMsINC code: MMs01888310
Type: Tautomer
Formula: C28H32N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCC(C)C)=C2Nc1ccc(cc1)CCCC
InChI:   InChI=1/C28H32N4/c1-5-6-9-21-13-15-22(16-14-21)30-27-23(17-12-19(2)3)20(4)24(18-29)28-31-25-10-7-8-11-26(25)32(27)28/h7-8,10-11,13-16,19,30H,5-6,9,12,17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.592 g/mol  logS: -9.19153  SlogP: 7.40645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145271  Sterimol/B1: 3.05826  Sterimol/B2: 3.97026  Sterimol/B3: 5.83835
  Sterimol/B4: 11.0662  Sterimol/L: 16.9365 
 
 Surface and Volume Properties
  Accessible surface: 744.298  Positive charged surface: 477.255  Negative charged surface: 267.043  Volume: 450.375
  Hydrophobic surface: 581.956  Hydrophilic surface: 162.342
 
 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: 1
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Parent related molecule:


MMs01888309
IBS-ZINC04674121