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COMGENEX-ZINC04514149

 MMsINC code: MMs01143993
Type: Neutral
Formula: C20H28N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NC(C(C)C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C20H28N4OS/c1-13(2)15(4)21-19(25)17-6-5-11-24(17)20-22-18(23-26-20)12-16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,21,25)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -5.14208  SlogP: 3.56679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290732  Sterimol/B1: 2.43715  Sterimol/B2: 5.27785  Sterimol/B3: 6.7729
  Sterimol/B4: 6.90457  Sterimol/L: 14.1565 
 
 Surface and Volume Properties
  Accessible surface: 610.165  Positive charged surface: 453.865  Negative charged surface: 156.301  Volume: 371.875
  Hydrophobic surface: 510.114  Hydrophilic surface: 100.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.