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IBS-ZINC04674809

 MMsINC code: MMs01888364
Type: Neutral
Formula: C24H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C)=C(CCCC)C(C)=C2C#N
InChI:   InChI=1/C24H24N4/c1-4-5-8-19-17(3)20(15-25)24-27-21-9-6-7-10-22(21)28(24)23(19)26-18-13-11-16(2)12-14-18/h6-7,9-14,26H,4-5,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -7.10626  SlogP: 5.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190498  Sterimol/B1: 2.66821  Sterimol/B2: 3.58699  Sterimol/B3: 5.71223
  Sterimol/B4: 9.53378  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 661.286  Positive charged surface: 415.127  Negative charged surface: 246.159  Volume: 387.25
  Hydrophobic surface: 529.919  Hydrophilic surface: 131.367
 
 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


MMs01888365
IBS-ZINC04674809