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ASINEX-ZINC04520557

 MMsINC code: MMs00348213
Type: Neutral
Formula: C17H24FN3O2
SMILES:   Fc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1C
InChI:   InChI=1/C17H24FN3O2/c1-11-13(18)7-6-9-14(11)20-16(22)10-5-3-4-8-15-12(2)19-17(23)21-15/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.396 g/mol  logS: -3.53471  SlogP: 3.09302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392551  Sterimol/B1: 1.969  Sterimol/B2: 3.92764  Sterimol/B3: 4.61496
  Sterimol/B4: 6.81798  Sterimol/L: 19.2831 
 
 Surface and Volume Properties
  Accessible surface: 611.85  Positive charged surface: 407.918  Negative charged surface: 203.932  Volume: 314.75
  Hydrophobic surface: 453.4  Hydrophilic surface: 158.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.