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IBS-ZINC04333511

 MMsINC code: MMs01884975
Type: Neutral
Formula: C21H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CCCC1)=C(CCCC)C(C)=C2C#N
InChI:   InChI=1/C21H24N4/c1-3-4-9-16-15(2)17(14-22)20-23-18-10-5-6-11-19(18)25(20)21(16)24-12-7-8-13-24/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -5.49181  SlogP: 4.22068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112723  Sterimol/B1: 2.25675  Sterimol/B2: 5.42708  Sterimol/B3: 5.46477
  Sterimol/B4: 7.7348  Sterimol/L: 15.7142 
 
 Surface and Volume Properties
  Accessible surface: 582.826  Positive charged surface: 398.524  Negative charged surface: 184.303  Volume: 349.5
  Hydrophobic surface: 437.438  Hydrophilic surface: 145.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01884976
IBS-ZINC04333511