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PUBCHEM-ZINC06269915

 MMsINC code: MMs03650539
Type: Ionized
Formula: C20H23N4+
SMILES:   [NH+]1(CCNCC1)C(Cc1ncccc1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H22N4/c1-2-7-19-17(6-1)18(8-10-23-19)20(24-13-11-21-12-14-24)15-16-5-3-4-9-22-16/h1-10,20-21H,11-15H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -2.46041  SlogP: 1.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269442  Sterimol/B1: 2.57113  Sterimol/B2: 4.31772  Sterimol/B3: 6.49886
  Sterimol/B4: 7.46321  Sterimol/L: 14.7637 
 
 Surface and Volume Properties
  Accessible surface: 561.012  Positive charged surface: 404.855  Negative charged surface: 153.451  Volume: 329
  Hydrophobic surface: 504.573  Hydrophilic surface: 56.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03650538
PUBCHEM-ZINC06269915