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COMGENEX-ZINC06683465

 MMsINC code: MMs01181638
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)C1CCCCC1
InChI:   InChI=1/C20H23N3O2S/c24-19(14-22-12-15-6-4-5-9-17(15)20(22)25)23(13-18-21-10-11-26-18)16-7-2-1-3-8-16/h4-6,9-11,16H,1-3,7-8,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.55449  SlogP: 3.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138656  Sterimol/B1: 2.97666  Sterimol/B2: 5.14483  Sterimol/B3: 5.39253
  Sterimol/B4: 7.33785  Sterimol/L: 14.7925 
 
 Surface and Volume Properties
  Accessible surface: 616.711  Positive charged surface: 401.273  Negative charged surface: 215.438  Volume: 352.75
  Hydrophobic surface: 545.026  Hydrophilic surface: 71.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.