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ASINEX-ZINC04536604

 MMsINC code: MMs00349746
Type: Ionized
Formula: C17H23N4OS+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C17H22N4OS/c1-13-4-3-5-15(14(13)2)21-9-7-20(8-10-21)12-16(22)19-17-18-6-11-23-17/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -3.43682  SlogP: 1.10354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573006  Sterimol/B1: 2.27939  Sterimol/B2: 3.50481  Sterimol/B3: 3.95465
  Sterimol/B4: 6.13641  Sterimol/L: 18.9732 
 
 Surface and Volume Properties
  Accessible surface: 595.613  Positive charged surface: 406.56  Negative charged surface: 189.052  Volume: 328.5
  Hydrophobic surface: 492.557  Hydrophilic surface: 103.056
 
 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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Parent related molecule:


MMs00349745
ASINEX-ZINC04536604