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ENAMINE-ZINC05261960

 MMsINC code: MMs01603272
Type: Neutral
Formula: C18H18N4OS
SMILES:   s1c2CCCc2c2c1nc(nc2N1CCOCC1)-c1cccnc1
InChI:   InChI=1/C18H18N4OS/c1-4-13-14(5-1)24-18-15(13)17(22-7-9-23-10-8-22)20-16(21-18)12-3-2-6-19-11-12/h2-3,6,11H,1,4-5,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -5.08393  SlogP: 3.07854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739714  Sterimol/B1: 3.52659  Sterimol/B2: 3.62885  Sterimol/B3: 4.42002
  Sterimol/B4: 7.30294  Sterimol/L: 15.6003 
 
 Surface and Volume Properties
  Accessible surface: 560.013  Positive charged surface: 409.863  Negative charged surface: 140.706  Volume: 316.25
  Hydrophobic surface: 491.856  Hydrophilic surface: 68.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.