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ASINEX-ZINC04241380

 MMsINC code: MMs00321332
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4OS/c1-13-6-8-14(9-7-13)19(25)22-11-10-21-18-17-15-4-2-3-5-16(15)26-20(17)24-12-23-18/h6-9,12H,2-5,10-11H2,1H3,(H,22,25)(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.16359  SlogP: 3.72036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102744  Sterimol/B1: 2.89524  Sterimol/B2: 2.98753  Sterimol/B3: 4.86508
  Sterimol/B4: 6.34612  Sterimol/L: 19.8107 
 
 Surface and Volume Properties
  Accessible surface: 642.248  Positive charged surface: 423.117  Negative charged surface: 213.741  Volume: 352.375
  Hydrophobic surface: 519.835  Hydrophilic surface: 122.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.