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PUBCHEM-ZINC03697470

 MMsINC code: MMs03047074
Type: Neutral
Formula: C28H26N4
SMILES:   n1n(c2NCCCCc2c1CC(c1ccccc1)c1ccccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C28H26N4/c29-20-21-14-16-24(17-15-21)32-28-25(13-7-8-18-30-28)27(31-32)19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-17,26,30H,7-8,13,18-19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.544 g/mol  logS: -6.24463  SlogP: 5.86672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12489  Sterimol/B1: 3.09456  Sterimol/B2: 5.48222  Sterimol/B3: 6.28444
  Sterimol/B4: 6.54944  Sterimol/L: 18.8063 
 
 Surface and Volume Properties
  Accessible surface: 713.409  Positive charged surface: 438.614  Negative charged surface: 274.795  Volume: 426.75
  Hydrophobic surface: 609.683  Hydrophilic surface: 103.726
 
 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.