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ASINEX-ZINC04395480

 MMsINC code: MMs00332669
Type: Neutral
Formula: C25H33N6+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1cccnc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C25H32N6/c1-3-8-20(9-4-1)18-21-13-16-30(17-14-21)24(22-10-7-15-26-19-22)25-27-28-29-31(25)23-11-5-2-6-12-23/h1,3-4,7-10,15,19,21,23-24H,2,5-6,11-14,16-18H2/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.581 g/mol  logS: -3.66078  SlogP: 3.39127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865754  Sterimol/B1: 3.16299  Sterimol/B2: 3.5496  Sterimol/B3: 5.74614
  Sterimol/B4: 8.91716  Sterimol/L: 18.0599 
 
 Surface and Volume Properties
  Accessible surface: 703.324  Positive charged surface: 491.82  Negative charged surface: 178.281  Volume: 434.125
  Hydrophobic surface: 648.099  Hydrophilic surface: 55.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00332670
ASINEX-ZINC04395480