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ENAMINE-ZINC03280601

 MMsINC code: MMs01347659
Type: Neutral
Formula: C26H23N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1cc(n(c1C)-c1ccccc1)C
InChI:   InChI=1/C26H22N4/c1-17-16-21(18(2)29(17)19-10-4-3-5-11-19)26-27-22-13-7-6-12-20(22)25-28-23-14-8-9-15-24(23)30(25)26/h3-16,26-27H,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.498 g/mol  logS: -6.74166  SlogP: 5.59784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14655  Sterimol/B1: 2.22372  Sterimol/B2: 5.17333  Sterimol/B3: 7.18713
  Sterimol/B4: 8.04403  Sterimol/L: 17.0946 
 
 Surface and Volume Properties
  Accessible surface: 658.868  Positive charged surface: 390.333  Negative charged surface: 268.536  Volume: 399.125
  Hydrophobic surface: 598.356  Hydrophilic surface: 60.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01347660
ENAMINE-ZINC03280601