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COMGENEX-ZINC05100434

 MMsINC code: MMs01175652
Type: Neutral
Formula: C20H28N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCCCC)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-2-3-7-12-21-19(25)17-11-8-13-24(15-17)20-22-18(23-26-20)14-16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -4.9261  SlogP: 3.65167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374412  Sterimol/B1: 2.80512  Sterimol/B2: 3.4692  Sterimol/B3: 4.29118
  Sterimol/B4: 7.92195  Sterimol/L: 20.7378 
 
 Surface and Volume Properties
  Accessible surface: 694.095  Positive charged surface: 519.362  Negative charged surface: 174.733  Volume: 372.75
  Hydrophobic surface: 588.205  Hydrophilic surface: 105.89
 
 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.