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ENAMINE-ZINC03306207

 MMsINC code: MMs01361291
Type: Neutral
Formula: C19H21FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCCN(CC1)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H21FN4OS/c1-13-16-12-17(18(25)23-9-3-8-22(2)10-11-23)26-19(16)24(21-13)15-6-4-14(20)5-7-15/h4-7,12H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -4.85365  SlogP: 3.31222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760599  Sterimol/B1: 1.99617  Sterimol/B2: 3.24941  Sterimol/B3: 3.99796
  Sterimol/B4: 10.1738  Sterimol/L: 15.144 
 
 Surface and Volume Properties
  Accessible surface: 603.182  Positive charged surface: 387.864  Negative charged surface: 209.877  Volume: 343.125
  Hydrophobic surface: 558.067  Hydrophilic surface: 45.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01361292
ENAMINE-ZINC03306207