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IBS-ZINC04160101

 MMsINC code: MMs01881934
Type: Neutral
Formula: C28H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCCc1ccccc1)=C(Cc1ccccc1)C(C)=C2C#N
InChI:   InChI=1/C28H24N4/c1-20-23(18-22-12-6-3-7-13-22)27(30-17-16-21-10-4-2-5-11-21)32-26-15-9-8-14-25(26)31-28(32)24(20)19-29/h2-15,30H,16-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.536 g/mol  logS: -6.9142  SlogP: 5.00962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340918  Sterimol/B1: 2.52523  Sterimol/B2: 4.78689  Sterimol/B3: 8.16503
  Sterimol/B4: 9.15554  Sterimol/L: 15.6191 
 
 Surface and Volume Properties
  Accessible surface: 700.499  Positive charged surface: 408.395  Negative charged surface: 292.104  Volume: 432.375
  Hydrophobic surface: 582.481  Hydrophilic surface: 118.018
 
 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


MMs01881935
IBS-ZINC04160101