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PUBCHEM-ZINC05393735

 MMsINC code: MMs03256517
Type: Neutral
Formula: C28H26N4
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1-c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C28H26N4/c1-31(2)24-18-16-22(17-19-24)28(32-27-15-9-8-14-26(27)29-30-32)20-23-12-6-7-13-25(23)21-10-4-3-5-11-21/h3-19,28H,20H2,1-2H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.544 g/mol  logS: -7.00173  SlogP: 6.09187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246925  Sterimol/B1: 4.89891  Sterimol/B2: 5.04651  Sterimol/B3: 6.04658
  Sterimol/B4: 7.40455  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 670.462  Positive charged surface: 443.058  Negative charged surface: 226.312  Volume: 430.5
  Hydrophobic surface: 649.982  Hydrophilic surface: 20.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.