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ASINEX-ZINC01360036

 MMsINC code: MMs00245959
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)NC1CCCCC1)C1CCCC1
InChI:   InChI=1/C21H28N4O2/c26-20-17-12-6-7-13-18(17)23-19(24-20)14-25(16-10-4-5-11-16)21(27)22-15-8-2-1-3-9-15/h6-7,12-13,15-16H,1-5,8-11,14H2,(H,22,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -4.52631  SlogP: 3.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127917  Sterimol/B1: 2.39981  Sterimol/B2: 3.10287  Sterimol/B3: 4.90249
  Sterimol/B4: 10.5716  Sterimol/L: 14.8855 
 
 Surface and Volume Properties
  Accessible surface: 620.18  Positive charged surface: 433.418  Negative charged surface: 186.762  Volume: 365.625
  Hydrophobic surface: 519.497  Hydrophilic surface: 100.683
 
 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.