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LOPAC-ZINC03872010

 MMsINC code: MMs02125945
Type: Neutral
Formula: C23H25F3N4O5
SMILES:   FC(F)(F)c1nc(n(c1)C)-c1ccc(OCC(O)CNCCOc2cc(C(=O)N)c(O)cc2)cc
1
InChI:   InChI=1/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.47 g/mol  logS: -5.12791  SlogP: 2.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293627  Sterimol/B1: 2.35321  Sterimol/B2: 3.87176  Sterimol/B3: 5.99117
  Sterimol/B4: 6.19999  Sterimol/L: 25.743 
 
 Surface and Volume Properties
  Accessible surface: 811.295  Positive charged surface: 495.422  Negative charged surface: 315.873  Volume: 427.625
  Hydrophobic surface: 464.393  Hydrophilic surface: 346.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02125946
LOPAC-ZINC03872010