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ASINEX-ZINC04980491

 MMsINC code: MMs00421001
Type: Neutral
Formula: C25H29FN5+
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2NCCC[NH+](CC)CC)c2ccccc2)c1
InChI:   InChI=1/C25H28FN5/c1-3-30(4-2)16-8-15-27-24-17-22(19-9-6-5-7-10-19)28-25-18-23(29-31(24)25)20-11-13-21(26)14-12-20/h5-7,9-14,17-18,27H,3-4,8,15-16H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=99.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.54 g/mol  logS: -6.21269  SlogP: 3.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480632  Sterimol/B1: 2.17417  Sterimol/B2: 5.66237  Sterimol/B3: 8.88985
  Sterimol/B4: 9.17304  Sterimol/L: 17.0269 
 
 Surface and Volume Properties
  Accessible surface: 766.378  Positive charged surface: 484.438  Negative charged surface: 281.94  Volume: 429.5
  Hydrophobic surface: 661.923  Hydrophilic surface: 104.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00421002
ASINEX-ZINC04980491