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ENAMINE-ZINC02648760

 MMsINC code: MMs01273925
Type: Ionized
Formula: C20H27N4OS+
SMILES:   s1c2c(nc1C1CC(=O)N(C1=N)C1CC([NH2+]C(C1)(C)C)(C)C)cccc2
InChI:   InChI=1/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12-13,21,23H,9-11H2,1-4H3/p+1/b21-17+/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -4.10058  SlogP: 2.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101768  Sterimol/B1: 2.56208  Sterimol/B2: 2.729  Sterimol/B3: 5.53244
  Sterimol/B4: 7.34517  Sterimol/L: 17.219 
 
 Surface and Volume Properties
  Accessible surface: 613.94  Positive charged surface: 392.02  Negative charged surface: 221.921  Volume: 365.875
  Hydrophobic surface: 448.232  Hydrophilic surface: 165.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01273923
ENAMINE-ZINC02648760