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ENAMINE-ZINC03165877

 MMsINC code: MMs01292535
Type: Neutral
Formula: C22H24N5+
SMILES:   [nH+]1ccn(c1)CCCNc1nnc(c2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H23N5/c1-16-8-9-18(14-17(16)2)21-19-6-3-4-7-20(19)22(26-25-21)24-10-5-12-27-13-11-23-15-27/h3-4,6-9,11,13-15H,5,10,12H2,1-2H3,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.469 g/mol  logS: -5.91813  SlogP: 4.29784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436307  Sterimol/B1: 3.20875  Sterimol/B2: 3.22177  Sterimol/B3: 4.78271
  Sterimol/B4: 7.7892  Sterimol/L: 20.8762 
 
 Surface and Volume Properties
  Accessible surface: 679.099  Positive charged surface: 481.159  Negative charged surface: 187.651  Volume: 371.375
  Hydrophobic surface: 513.289  Hydrophilic surface: 165.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01292536
ENAMINE-ZINC03165877