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ENAMINE-ZINC03321185

 MMsINC code: MMs01370279
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCc2c2c1ncnc2N(Cc1ccccc1)CCO
InChI:   InChI=1/C18H19N3OS/c22-10-9-21(11-13-5-2-1-3-6-13)17-16-14-7-4-8-15(14)23-18(16)20-12-19-17/h1-3,5-6,12,22H,4,7-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.93029  SlogP: 3.44524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202224  Sterimol/B1: 3.56391  Sterimol/B2: 3.61502  Sterimol/B3: 4.59961
  Sterimol/B4: 7.44459  Sterimol/L: 13.7418 
 
 Surface and Volume Properties
  Accessible surface: 538.88  Positive charged surface: 368.205  Negative charged surface: 169.294  Volume: 312.375
  Hydrophobic surface: 438.922  Hydrophilic surface: 99.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.