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ASINEX-ZINC04967854

 MMsINC code: MMs00416731
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C)c1cc(OC)ccc1CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C21H28N4O3/c1-14-10-15(2)24-21(23-14)25-9-5-6-17(13-25)20(26)22-12-16-7-8-18(27-3)11-19(16)28-4/h7-8,10-11,17H,5-6,9,12-13H2,1-4H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -3.79376  SlogP: 2.90984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982926  Sterimol/B1: 2.47408  Sterimol/B2: 3.39307  Sterimol/B3: 5.38829
  Sterimol/B4: 9.53033  Sterimol/L: 17.7618 
 
 Surface and Volume Properties
  Accessible surface: 675.367  Positive charged surface: 518.712  Negative charged surface: 156.656  Volume: 383.25
  Hydrophobic surface: 598.306  Hydrophilic surface: 77.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.