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NIH-ZINC03912193

 MMsINC code: MMs02526123
Type: Neutral
Formula: C19H22N7+
SMILES:   [nH+]1ccn(c1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C19H21N7/c1-14-4-5-17(15(2)10-14)26-19-16(11-24-26)18(22-12-23-19)21-6-3-8-25-9-7-20-13-25/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.434 g/mol  logS: -4.26489  SlogP: 2.81654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174867  Sterimol/B1: 3.31232  Sterimol/B2: 3.69123  Sterimol/B3: 4.64723
  Sterimol/B4: 5.3  Sterimol/L: 21.3544 
 
 Surface and Volume Properties
  Accessible surface: 652.497  Positive charged surface: 524.892  Negative charged surface: 122.074  Volume: 347.375
  Hydrophobic surface: 469.935  Hydrophilic surface: 182.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02526124
NIH-ZINC03912193