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ASINEX-ZINC04160100

 MMsINC code: MMs00311799
Type: Neutral
Formula: C27H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=C(Cc1ccccc1)C(C)=C2C#N
InChI:   InChI=1/C27H22N4/c1-19-22(16-20-10-4-2-5-11-20)26(29-18-21-12-6-3-7-13-21)31-25-15-9-8-14-24(25)30-27(31)23(19)17-28/h2-15,29H,16,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.509 g/mol  logS: -6.85273  SlogP: 5.23355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159445  Sterimol/B1: 3.19165  Sterimol/B2: 3.24215  Sterimol/B3: 4.80767
  Sterimol/B4: 9.49977  Sterimol/L: 15.6764 
 
 Surface and Volume Properties
  Accessible surface: 642.064  Positive charged surface: 397.609  Negative charged surface: 244.454  Volume: 413.125
  Hydrophobic surface: 521.001  Hydrophilic surface: 121.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00311800
ASINEX-ZINC04160100