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CHEMBLOCK-ZINC04615919

 MMsINC code: MMs00562239
Type: Neutral
Formula: C17H21N6+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NCCCCC)-c1ccccc1
InChI:   InChI=1/C17H20N6/c1-2-3-7-10-19-16-20-15(14-8-5-4-6-9-14)21-17(22-16)23-12-11-18-13-23/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -5.99292  SlogP: 2.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960698  Sterimol/B1: 2.3746  Sterimol/B2: 2.37681  Sterimol/B3: 5.81008
  Sterimol/B4: 8.0871  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 621.234  Positive charged surface: 475.976  Negative charged surface: 139.006  Volume: 320.125
  Hydrophobic surface: 422.047  Hydrophilic surface: 199.187
 
 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


MMs00562240
CHEMBLOCK-ZINC04615919