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PUBCHEM-ZINC06070545

 MMsINC code: MMs03523400
Type: Neutral
Formula: C21H25N6+
SMILES:   [n+]12cc(n(c1cc(cc2)C)C)-c1ccc(cc1)\C=N\N=C(\N)/N1CCCC1
InChI:   InChI=1/C21H25N6/c1-16-9-12-27-15-19(25(2)20(27)13-16)18-7-5-17(6-8-18)14-23-24-21(22)26-10-3-4-11-26/h5-9,12-15H,3-4,10-11H2,1-2H3,(H2,22,24)/q+1/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -5.21975  SlogP: 2.84282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112112  Sterimol/B1: 2.74632  Sterimol/B2: 2.98822  Sterimol/B3: 3.12645
  Sterimol/B4: 7.46074  Sterimol/L: 19.5241 
 
 Surface and Volume Properties
  Accessible surface: 652.703  Positive charged surface: 499.068  Negative charged surface: 153.634  Volume: 365.875
  Hydrophobic surface: 473.185  Hydrophilic surface: 179.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.