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ASINEX-ZINC00921456

 MMsINC code: MMs00221367
Type: Neutral
Formula: C26H27FN4O3
SMILES:   Fc1cc(N(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)C(=O)c2nccnc2)ccc1
InChI:   InChI=1/C26H27FN4O3/c1-34-22-12-10-18(11-13-22)24(25(32)30-20-7-3-2-4-8-20)31(21-9-5-6-19(27)16-21)26(33)23-17-28-14-15-29-23/h5-6,9-17,20,24H,2-4,7-8H2,1H3,(H,30,32)/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.525 g/mol  logS: -4.64249  SlogP: 4.5568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123753  Sterimol/B1: 2.55755  Sterimol/B2: 3.87385  Sterimol/B3: 5.324
  Sterimol/B4: 12.8344  Sterimol/L: 15.5483 
 
 Surface and Volume Properties
  Accessible surface: 702.774  Positive charged surface: 521.386  Negative charged surface: 181.387  Volume: 434.625
  Hydrophobic surface: 630.878  Hydrophilic surface: 71.896
 
 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.