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ASINEX-ZINC04861722

 MMsINC code: MMs00388329
Type: Neutral
Formula: C19H28N4OS
SMILES:   s1c2CC(CCc2c2c1NC(=NC2=O)CN1CCNCC1)C(C)(C)C
InChI:   InChI=1/C19H28N4OS/c1-19(2,3)12-4-5-13-14(10-12)25-18-16(13)17(24)21-15(22-18)11-23-8-6-20-7-9-23/h12,20H,4-11H2,1-3H3,(H,21,22,24)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.526 g/mol  logS: -5.11982  SlogP: 2.76844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344986  Sterimol/B1: 2.56239  Sterimol/B2: 2.6368  Sterimol/B3: 4.11776
  Sterimol/B4: 6.19409  Sterimol/L: 18.6494 
 
 Surface and Volume Properties
  Accessible surface: 606.033  Positive charged surface: 450.23  Negative charged surface: 155.803  Volume: 349.5
  Hydrophobic surface: 452.755  Hydrophilic surface: 153.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00388330
ASINEX-ZINC04861722