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ASINEX-ZINC04725425

 MMsINC code: MMs00366156
Type: Neutral
Formula: C17H21FN2O
SMILES:   Fc1ccc(NC(=O)NC23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C17H21FN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)/t11-,12+,13-,17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.366 g/mol  logS: -4.54965  SlogP: 3.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931807  Sterimol/B1: 3.23654  Sterimol/B2: 3.26534  Sterimol/B3: 4.54596
  Sterimol/B4: 4.77764  Sterimol/L: 14.8745 
 
 Surface and Volume Properties
  Accessible surface: 498.284  Positive charged surface: 345.6  Negative charged surface: 152.684  Volume: 274.25
  Hydrophobic surface: 449.992  Hydrophilic surface: 48.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.