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CHEMDIV-ZINC06767777

 MMsINC code: MMs01017379
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1c2c(nc1N1CCC(NC(=O)NC3CCCCC3)CC1)cccc2
InChI:   InChI=1/C19H26N4OS/c24-18(20-14-6-2-1-3-7-14)21-15-10-12-23(13-11-15)19-22-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H2,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.63645  SlogP: 3.897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368901  Sterimol/B1: 2.77497  Sterimol/B2: 3.3859  Sterimol/B3: 4.06133
  Sterimol/B4: 5.53477  Sterimol/L: 21.1716 
 
 Surface and Volume Properties
  Accessible surface: 642.908  Positive charged surface: 457.106  Negative charged surface: 185.802  Volume: 349.5
  Hydrophobic surface: 547.71  Hydrophilic surface: 95.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.