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ASINEX-ZINC04981578

 MMsINC code: MMs00421310
Type: Neutral
Formula: C20H27FN6O
SMILES:   Fc1ccc(cc1)C1(NC(=O)C)CCN(CC1)Cc1nnnn1C1CCCC1
InChI:   InChI=1/C20H27FN6O/c1-15(28)22-20(16-6-8-17(21)9-7-16)10-12-26(13-11-20)14-19-23-24-25-27(19)18-4-2-3-5-18/h6-9,18H,2-5,10-14H2,1H3,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -2.68385  SlogP: 3.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173149  Sterimol/B1: 2.37792  Sterimol/B2: 2.5579  Sterimol/B3: 6.11365
  Sterimol/B4: 8.5071  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 615.639  Positive charged surface: 375.3  Negative charged surface: 206.459  Volume: 367.125
  Hydrophobic surface: 549.001  Hydrophilic surface: 66.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00421311
ASINEX-ZINC04981578