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IBS-ZINC06759658

 MMsINC code: MMs01969967
Type: Neutral
Formula: C22H24N7+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C
InChI:   InChI=1/C22H23N7/c1-17-5-7-18(8-6-17)15-29-22-19(14-26-29)21(24-16-25-22)28-12-10-27(11-13-28)20-4-2-3-9-23-20/h2-9,14,16H,10-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.483 g/mol  logS: -4.60878  SlogP: 2.59012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917483  Sterimol/B1: 2.27587  Sterimol/B2: 4.35189  Sterimol/B3: 4.71342
  Sterimol/B4: 7.42598  Sterimol/L: 19.4175 
 
 Surface and Volume Properties
  Accessible surface: 673.402  Positive charged surface: 505.548  Negative charged surface: 162.803  Volume: 384.125
  Hydrophobic surface: 537.612  Hydrophilic surface: 135.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01969968
IBS-ZINC06759658