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COMGENEX-ZINC04459394

 MMsINC code: MMs01140449
Type: Neutral
Formula: C21H26N4OS
SMILES:   S(CC(=O)N1Cc2c(nc(nc2N2CCCCC2)C)CC1)c1ccccc1
InChI:   InChI=1/C21H26N4OS/c1-16-22-19-10-13-25(20(26)15-27-17-8-4-2-5-9-17)14-18(19)21(23-16)24-11-6-3-7-12-24/h2,4-5,8-9H,3,6-7,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -4.46552  SlogP: 3.71869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495406  Sterimol/B1: 2.41337  Sterimol/B2: 2.57253  Sterimol/B3: 4.80407
  Sterimol/B4: 9.14061  Sterimol/L: 18.67 
 
 Surface and Volume Properties
  Accessible surface: 675.545  Positive charged surface: 459.206  Negative charged surface: 216.339  Volume: 372.25
  Hydrophobic surface: 575.353  Hydrophilic surface: 100.192
 
 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.