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ANALYTICONDISCOVERY-ZINC05399914

 MMsINC code: MMs00036402
Type: Neutral
Formula: C25H26FN5O3
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(N(C)C)cc3)C2OC1
InChI:   InChI=1/C25H26FN5O3/c1-31(2)18-8-6-15(7-9-18)24(32)28-20-13-33-23-21(14-34-22(20)23)30-25-27-11-10-19(29-25)16-4-3-5-17(26)12-16/h3-12,20-23H,13-14H2,1-2H3,(H,28,32)(H,27,29,30)/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.513 g/mol  logS: -5.82694  SlogP: 2.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142997  Sterimol/B1: 3.66324  Sterimol/B2: 3.67786  Sterimol/B3: 4.86613
  Sterimol/B4: 5.96341  Sterimol/L: 24.5932 
 
 Surface and Volume Properties
  Accessible surface: 776.031  Positive charged surface: 534.221  Negative charged surface: 236.403  Volume: 434.75
  Hydrophobic surface: 665.952  Hydrophilic surface: 110.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.