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ASINEX-ZINC00902526

 MMsINC code: MMs00213041
Type: Neutral
Formula: C27H27FN4O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1nccnc1)c1cc(ccc1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H27FN4O3/c1-18(33)20-6-5-9-23(16-20)32(27(35)24-17-29-14-15-30-24)25(19-10-12-21(28)13-11-19)26(34)31-22-7-3-2-4-8-22/h5-6,9-17,22,25H,2-4,7-8H2,1H3,(H,31,34)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.536 g/mol  logS: -4.90438  SlogP: 4.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235636  Sterimol/B1: 2.47176  Sterimol/B2: 3.49413  Sterimol/B3: 7.88417
  Sterimol/B4: 9.39053  Sterimol/L: 16.4766 
 
 Surface and Volume Properties
  Accessible surface: 711.279  Positive charged surface: 485.695  Negative charged surface: 225.585  Volume: 446.375
  Hydrophobic surface: 608.703  Hydrophilic surface: 102.576
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.