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ANALYTICONDISCOVERY-ZINC08297842

 MMsINC code: MMs00040001
Type: Neutral
Formula: C23H22F2N4O4
SMILES:   Fc1cc(F)ccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)N3CCOCC3)C2=O)cc1
InChI:   InChI=1/C23H22F2N4O4/c24-14-2-3-15(17(25)12-14)13-1-4-18-16(11-13)22(31)29-6-5-19(20(29)21(30)26-18)27-23(32)28-7-9-33-10-8-28/h1-4,11-12,19-20H,5-10H2,(H,26,30)(H,27,32)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.449 g/mol  logS: -5.34218  SlogP: 2.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796767  Sterimol/B1: 3.03364  Sterimol/B2: 4.85854  Sterimol/B3: 5.73431
  Sterimol/B4: 5.85591  Sterimol/L: 20.2005 
 
 Surface and Volume Properties
  Accessible surface: 699.282  Positive charged surface: 452.485  Negative charged surface: 241.789  Volume: 395.5
  Hydrophobic surface: 564.245  Hydrophilic surface: 135.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.