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CHEMDIV-ZINC06721286

 MMsINC code: MMs01000814
Type: Tautomer
Formula: C19H26N6+4
SMILES:   [nH+]1c2cc(ccc2[nH]c1CC[NH3+])Cc1cc2[nH]c([nH+]c2cc1)CC[NH3+
]
InChI:   InChI=1/C19H22N6/c20-7-5-18-22-14-3-1-12(10-16(14)24-18)9-13-2-4-15-17(11-13)25-19(23-15)6-8-21/h1-4,10-11H,5-9,20-21H2,(H,22,24)(H,23,25)/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -3.35952  SlogP: -0.56309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702736  Sterimol/B1: 3.01937  Sterimol/B2: 3.10294  Sterimol/B3: 5.75698
  Sterimol/B4: 6.6778  Sterimol/L: 21.0494 
 
 Surface and Volume Properties
  Accessible surface: 662.489  Positive charged surface: 551.659  Negative charged surface: 110.83  Volume: 345.125
  Hydrophobic surface: 357.999  Hydrophilic surface: 304.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01000812
CHEMDIV-ZINC06721286