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ENAMINE-ZINC03222444

 MMsINC code: MMs01314226
Type: Neutral
Formula: C21H20N6OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)c1ncccn1)C)-c1ccccc1
InChI:   InChI=1/C21H20N6OS/c1-15-17-14-18(29-20(17)27(24-15)16-6-3-2-4-7-16)19(28)25-10-12-26(13-11-25)21-22-8-5-9-23-21/h2-9,14H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.498 g/mol  logS: -5.68536  SlogP: 3.14782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104676  Sterimol/B1: 2.21295  Sterimol/B2: 2.38378  Sterimol/B3: 6.33412
  Sterimol/B4: 9.36175  Sterimol/L: 17.2506 
 
 Surface and Volume Properties
  Accessible surface: 670.173  Positive charged surface: 429.698  Negative charged surface: 235.645  Volume: 374.375
  Hydrophobic surface: 591.704  Hydrophilic surface: 78.469
 
 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.