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ASINEX-ZINC00921368

 MMsINC code: MMs00221301
Type: Neutral
Formula: C28H32N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H32N4O4/c1-3-36-24-13-9-20(10-14-24)26(27(33)31-21-7-5-4-6-8-21)32(22-11-15-23(35-2)16-12-22)28(34)25-19-29-17-18-30-25/h9-19,21,26H,3-8H2,1-2H3,(H,31,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -4.7251  SlogP: 4.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.66102  Sterimol/B1: 2.23503  Sterimol/B2: 2.89003  Sterimol/B3: 10.7861
  Sterimol/B4: 11.8401  Sterimol/L: 15.1906 
 
 Surface and Volume Properties
  Accessible surface: 782.834  Positive charged surface: 593.85  Negative charged surface: 188.984  Volume: 469.5
  Hydrophobic surface: 675.71  Hydrophilic surface: 107.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.