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PUBCHEM-ZINC05328805

 MMsINC code: MMs03240806
Type: Neutral
Formula: C28H26N4
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)c1ccc(N(Cc2ccccc2)C)cc1
InChI:   InChI=1/C28H26N4/c1-31(21-23-12-6-3-7-13-23)25-18-16-24(17-19-25)28(20-22-10-4-2-5-11-22)32-27-15-9-8-14-26(27)29-30-32/h2-19,28H,20-21H2,1H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.544 g/mol  logS: -6.34325  SlogP: 6.26167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107322  Sterimol/B1: 2.57514  Sterimol/B2: 3.07252  Sterimol/B3: 5.50395
  Sterimol/B4: 8.38672  Sterimol/L: 18.3487 
 
 Surface and Volume Properties
  Accessible surface: 709.651  Positive charged surface: 416.01  Negative charged surface: 293.641  Volume: 430.5
  Hydrophobic surface: 661.462  Hydrophilic surface: 48.189
 
 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.