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CHEMBRIDGE-ZINC04265729

 MMsINC code: MMs00766921
Type: Neutral
Formula: C18H20N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)C
InChI:   InChI=1/C18H19N5/c1-22-9-11-23(12-10-22)18-15-6-2-3-7-16(15)20-17(21-18)14-5-4-8-19-13-14/h2-8,13H,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -3.82295  SlogP: 1.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490684  Sterimol/B1: 2.95518  Sterimol/B2: 3.5537  Sterimol/B3: 3.88603
  Sterimol/B4: 8.42409  Sterimol/L: 15.8106 
 
 Surface and Volume Properties
  Accessible surface: 561.378  Positive charged surface: 424  Negative charged surface: 127.104  Volume: 309.625
  Hydrophobic surface: 458.809  Hydrophilic surface: 102.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00766922
CHEMBRIDGE-ZINC04265729