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PUBCHEM-ZINC06071766

 MMsINC code: MMs03524621
Type: Neutral
Formula: C22H27N6O+
SMILES:   O(Cc1n(c2[n+](c1)c(ccc2)C)C)c1ccc(cc1)\C=N\N=C(\N)/N1CCCC1
InChI:   InChI=1/C22H27N6O/c1-17-6-5-7-21-26(2)19(15-28(17)21)16-29-20-10-8-18(9-11-20)14-24-25-22(23)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,23,25)/q+1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.499 g/mol  logS: -4.63524  SlogP: 3.02122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781551  Sterimol/B1: 2.83985  Sterimol/B2: 3.03748  Sterimol/B3: 3.58679
  Sterimol/B4: 7.23759  Sterimol/L: 20.6864 
 
 Surface and Volume Properties
  Accessible surface: 706.701  Positive charged surface: 528.762  Negative charged surface: 177.939  Volume: 394.625
  Hydrophobic surface: 542.808  Hydrophilic surface: 163.893
 
 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.