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ANALYTICONDISCOVERY-ZINC04277795

 MMsINC code: MMs00035326
Type: Neutral
Formula: C29H35FN4O6
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCNCC1)C(=O)NC(Cc1ccc(OC)c
c1)C(OC)=O
InChI:   InChI=1/C29H35FN4O6/c1-39-23-8-6-19(7-9-23)16-24(29(38)40-2)32-26(35)25-18-33(27(36)21-4-3-5-22(30)17-21)14-15-34(25)28(37)20-10-12-31-13-11-20/h3-9,17,20,24-25,31H,10-16,18H2,1-2H3,(H,32,35)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.619 g/mol  logS: -4.47171  SlogP: 1.38737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122952  Sterimol/B1: 3.53105  Sterimol/B2: 5.2625  Sterimol/B3: 6.80097
  Sterimol/B4: 7.38807  Sterimol/L: 18.0733 
 
 Surface and Volume Properties
  Accessible surface: 792.876  Positive charged surface: 561.481  Negative charged surface: 231.395  Volume: 514
  Hydrophobic surface: 688.085  Hydrophilic surface: 104.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00035327
ANALYTICONDISCOVERY-ZINC04277795