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IBS-ZINC04674551

 MMsINC code: MMs01888322
Type: Neutral
Formula: C26H29N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(C)c(cc1)C)=C(CCC(C)C)C(C)=C2C#N
InChI:   InChI=1/C26H28N4/c1-16(2)10-13-21-19(5)22(15-27)26-29-23-8-6-7-9-24(23)30(26)25(21)28-20-12-11-17(3)18(4)14-20/h6-9,11-12,14,16,28H,10,13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.546 g/mol  logS: -8.0954  SlogP: 6.09982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170928  Sterimol/B1: 2.37778  Sterimol/B2: 3.45626  Sterimol/B3: 6.09467
  Sterimol/B4: 10.2961  Sterimol/L: 14.5009 
 
 Surface and Volume Properties
  Accessible surface: 702.438  Positive charged surface: 445.095  Negative charged surface: 257.343  Volume: 423.25
  Hydrophobic surface: 556.457  Hydrophilic surface: 145.981
 
 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: 1
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Ions/Tautomers related molecules


MMs01888323
IBS-ZINC04674551