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CHEMBRIDGE-ZINC04844593

 MMsINC code: MMs00800980
Type: Neutral
Formula: C24H25N6+
SMILES:   [nH+]1c2c([nH]c1/C(=N/N=C/c1ccc(N(C)C)cc1)/Nc1ccc(cc1)C)cccc
2
InChI:   InChI=1/C24H24N6/c1-17-8-12-19(13-9-17)26-24(23-27-21-6-4-5-7-22(21)28-23)29-25-16-18-10-14-20(15-11-18)30(2)3/h4-16H,1-3H3,(H,26,29)(H,27,28)/p+1/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.506 g/mol  logS: -6.08524  SlogP: 4.24922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240881  Sterimol/B1: 2.46174  Sterimol/B2: 2.94626  Sterimol/B3: 3.69497
  Sterimol/B4: 12.4067  Sterimol/L: 19.1305 
 
 Surface and Volume Properties
  Accessible surface: 732.275  Positive charged surface: 505.037  Negative charged surface: 227.238  Volume: 406.875
  Hydrophobic surface: 642.98  Hydrophilic surface: 89.295
 
 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


MMs00800981
CHEMBRIDGE-ZINC04844593