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PUBCHEM-ZINC06202855

 MMsINC code: MMs03610455
Type: Neutral
Formula: C18H20N7+
SMILES:   [n+]1(cc[nH]c1)CCCNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C18H19N7/c1-14-4-2-5-15(10-14)25-18-16(11-23-25)17(21-12-22-18)20-6-3-8-24-9-7-19-13-24/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.407 g/mol  logS: -4.10442  SlogP: 2.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218558  Sterimol/B1: 2.44164  Sterimol/B2: 3.01468  Sterimol/B3: 3.92402
  Sterimol/B4: 6.98853  Sterimol/L: 20.2973 
 
 Surface and Volume Properties
  Accessible surface: 629.106  Positive charged surface: 491.642  Negative charged surface: 131.928  Volume: 329.25
  Hydrophobic surface: 440.257  Hydrophilic surface: 188.849
 
 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: no related molecules available.