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ASINEX-ZINC00759588

 MMsINC code: MMs00157615
Type: Neutral
Formula: C21H24N5S+
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C21H23N5S/c1-4-25(5-2)17-11-9-16(10-12-17)23-21-24-18(14-27-21)20-15(3)22-19-8-6-7-13-26(19)20/h6-14H,4-5H2,1-3H3,(H,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -4.94222  SlogP: 4.82142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408887  Sterimol/B1: 2.16915  Sterimol/B2: 2.67601  Sterimol/B3: 4.46999
  Sterimol/B4: 7.14657  Sterimol/L: 19.9353 
 
 Surface and Volume Properties
  Accessible surface: 670.309  Positive charged surface: 446.515  Negative charged surface: 223.794  Volume: 379.25
  Hydrophobic surface: 528.808  Hydrophilic surface: 141.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00157616
ASINEX-ZINC00759588