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ASINEX-ZINC04980288

 MMsINC code: MMs00420946
Type: Neutral
Formula: C17H24N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2NCCC[NH+](C)C)c1
InChI:   InChI=1/C17H23N5S/c1-12-13(2)19-16-11-14(15-7-5-10-23-15)20-22(16)17(12)18-8-6-9-21(3)4/h5,7,10-11,18H,6,8-9H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -3.14225  SlogP: 2.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314851  Sterimol/B1: 1.99888  Sterimol/B2: 3.04125  Sterimol/B3: 3.33868
  Sterimol/B4: 12.3406  Sterimol/L: 15.5104 
 
 Surface and Volume Properties
  Accessible surface: 615.475  Positive charged surface: 419.038  Negative charged surface: 196.437  Volume: 334.875
  Hydrophobic surface: 518.076  Hydrophilic surface: 97.399
 
 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


MMs00420947
ASINEX-ZINC04980288