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ASINEX-ZINC04952580

 MMsINC code: MMs00411886
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1cccnc1)CN(CCC)CCC
InChI:   InChI=1/C21H25N5O2/c1-3-12-25(13-4-2)15-26-18-10-6-5-9-17(18)19(21(26)28)23-24-20(27)16-8-7-11-22-14-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,27)/b23-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.4851  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102579  Sterimol/B1: 2.11613  Sterimol/B2: 2.38422  Sterimol/B3: 6.27411
  Sterimol/B4: 12.0595  Sterimol/L: 17.2276 
 
 Surface and Volume Properties
  Accessible surface: 686.182  Positive charged surface: 461.015  Negative charged surface: 225.168  Volume: 377.25
  Hydrophobic surface: 525.88  Hydrophilic surface: 160.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.