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ENAMINE-ZINC03328046

 MMsINC code: MMs01374703
Type: Neutral
Formula: C21H26N4OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN(C)C1CCN(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H26N4OS/c1-14-4-6-15(7-5-14)17-13-27-21-19(17)20(26)22-18(23-21)12-25(3)16-8-10-24(2)11-9-16/h4-7,13,16H,8-12H2,1-3H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=85.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -5.40492  SlogP: 3.52292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257439  Sterimol/B1: 2.56217  Sterimol/B2: 3.02687  Sterimol/B3: 3.65977
  Sterimol/B4: 6.57573  Sterimol/L: 21.0931 
 
 Surface and Volume Properties
  Accessible surface: 652.65  Positive charged surface: 458.437  Negative charged surface: 194.213  Volume: 372.875
  Hydrophobic surface: 582.793  Hydrophilic surface: 69.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01374704
ENAMINE-ZINC03328046