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ASINEX-ZINC00759431

 MMsINC code: MMs00157596
Type: Neutral
Formula: C21H22N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2N1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C21H22N4OS/c26-21(15-6-2-1-3-7-15)25-12-10-24(11-13-25)19-18-16-8-4-5-9-17(16)27-20(18)23-14-22-19/h1-3,6-7,14H,4-5,8-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -5.86347  SlogP: 3.53244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111001  Sterimol/B1: 2.23848  Sterimol/B2: 3.72627  Sterimol/B3: 6.02584
  Sterimol/B4: 7.45073  Sterimol/L: 16.411 
 
 Surface and Volume Properties
  Accessible surface: 608.34  Positive charged surface: 408.277  Negative charged surface: 196.084  Volume: 357.375
  Hydrophobic surface: 498.327  Hydrophilic surface: 110.013
 
 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.