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ASINEX-ZINC00902507

 MMsINC code: MMs00213029
Type: Neutral
Formula: C27H28FN5O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(NC(=O)C)cc1)C(=O)NC1CCCCC
1
InChI:   InChI=1/C27H28FN5O3/c1-18(34)31-22-11-13-23(14-12-22)33(27(36)24-17-29-15-16-30-24)25(19-7-9-20(28)10-8-19)26(35)32-21-5-3-2-4-6-21/h7-17,21,25H,2-6H2,1H3,(H,31,34)(H,32,35)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.551 g/mol  logS: -4.80156  SlogP: 4.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139374  Sterimol/B1: 3.6689  Sterimol/B2: 4.43593  Sterimol/B3: 6.4706
  Sterimol/B4: 7.86822  Sterimol/L: 18.7304 
 
 Surface and Volume Properties
  Accessible surface: 733.842  Positive charged surface: 504.731  Negative charged surface: 229.111  Volume: 456.875
  Hydrophobic surface: 620.224  Hydrophilic surface: 113.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.