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ASINEX-ZINC04862028

 MMsINC code: MMs00388742
Type: Neutral
Formula: C19H27FN6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27FN6O/c1-4-19(2,3)26-18(22-23-24-26)16(13-5-7-15(20)8-6-13)25-11-9-14(10-12-25)17(21)27/h5-8,14,16H,4,9-12H2,1-3H3,(H2,21,27)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -2.76644  SlogP: 2.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144648  Sterimol/B1: 2.16766  Sterimol/B2: 2.68087  Sterimol/B3: 5.77067
  Sterimol/B4: 10.1768  Sterimol/L: 14.8987 
 
 Surface and Volume Properties
  Accessible surface: 594.703  Positive charged surface: 355.059  Negative charged surface: 206.28  Volume: 354.75
  Hydrophobic surface: 425.451  Hydrophilic surface: 169.252
 
 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: 1
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Ions/Tautomers related molecules


MMs00388743
ASINEX-ZINC04862028