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PUBCHEM-ZINC05796775

 MMsINC code: MMs03390118
Type: Neutral
Formula: C22H22N5+
SMILES:   [n+]12[nH]c(C)c(c1nc1c(CCCC1)c2Nc1ccncc1)-c1ccccc1
InChI:   InChI=1/C22H21N5/c1-15-20(16-7-3-2-4-8-16)22-25-19-10-6-5-9-18(19)21(27(22)26-15)24-17-11-13-23-14-12-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.453 g/mol  logS: -5.60518  SlogP: 4.14116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120463  Sterimol/B1: 2.54457  Sterimol/B2: 2.71599  Sterimol/B3: 5.34001
  Sterimol/B4: 9.73812  Sterimol/L: 15.3253 
 
 Surface and Volume Properties
  Accessible surface: 626.053  Positive charged surface: 442.531  Negative charged surface: 183.522  Volume: 356.875
  Hydrophobic surface: 557.268  Hydrophilic surface: 68.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.