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ENAMINE-ZINC04501126

 MMsINC code: MMs01543593
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(C(C(=O)NCC1CCCCC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H26N4OS/c1-14-8-6-7-11-17(14)23-13-21-22-19(23)25-15(2)18(24)20-12-16-9-4-3-5-10-16/h6-8,11,13,15-16H,3-5,9-10,12H2,1-2H3,(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -6.15901  SlogP: 3.75282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743735  Sterimol/B1: 2.31914  Sterimol/B2: 3.83819  Sterimol/B3: 5.66132
  Sterimol/B4: 6.31255  Sterimol/L: 18.3121 
 
 Surface and Volume Properties
  Accessible surface: 637.269  Positive charged surface: 417.192  Negative charged surface: 220.077  Volume: 356.25
  Hydrophobic surface: 528.821  Hydrophilic surface: 108.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.