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ENAMINE-ZINC03327206

 MMsINC code: MMs01374119
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2ncnc(N3CCCC3C(=O)NCCC)c2cc1-c1ccccc1
InChI:   InChI=1/C20H22N4OS/c1-2-10-21-19(25)16-9-6-11-24(16)18-15-12-17(14-7-4-3-5-8-14)26-20(15)23-13-22-18/h3-5,7-8,12-13,16H,2,6,9-11H2,1H3,(H,21,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=125.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.44045  SlogP: 3.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886441  Sterimol/B1: 2.5297  Sterimol/B2: 3.51131  Sterimol/B3: 6.72156
  Sterimol/B4: 7.59795  Sterimol/L: 19.4885 
 
 Surface and Volume Properties
  Accessible surface: 638.349  Positive charged surface: 403.313  Negative charged surface: 231.584  Volume: 352.5
  Hydrophobic surface: 506.457  Hydrophilic surface: 131.892
 
 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.