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ASINEX-ZINC04980296

 MMsINC code: MMs00420950
Type: Neutral
Formula: C18H26N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCCC[NH+](CC)CC)C)c1
InChI:   InChI=1/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.507 g/mol  logS: -3.77972  SlogP: 2.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546097  Sterimol/B1: 2.44984  Sterimol/B2: 4.62649  Sterimol/B3: 5.24755
  Sterimol/B4: 9.31438  Sterimol/L: 16.4253 
 
 Surface and Volume Properties
  Accessible surface: 668.069  Positive charged surface: 433.386  Negative charged surface: 234.683  Volume: 354
  Hydrophobic surface: 560.059  Hydrophilic surface: 108.01
 
 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


MMs00420951
ASINEX-ZINC04980296