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ASINEX-ZINC04848558

 MMsINC code: MMs00378946
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1ccccc1)C
InChI:   InChI=1/C20H22N4OS/c1-13-23-18(17-15-9-5-6-10-16(15)26-20(17)24-13)21-11-12-22-19(25)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,25)(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.68196  SlogP: 3.72036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128855  Sterimol/B1: 2.09324  Sterimol/B2: 2.85632  Sterimol/B3: 3.02922
  Sterimol/B4: 10.2082  Sterimol/L: 18.8127 
 
 Surface and Volume Properties
  Accessible surface: 646.136  Positive charged surface: 414.012  Negative charged surface: 227.186  Volume: 352
  Hydrophobic surface: 555.598  Hydrophilic surface: 90.538
 
 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.