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PUBCHEM-ZINC02214499

 MMsINC code: MMs02884200
Type: Neutral
Formula: C23H18F5N3O2
SMILES:   Fc1c(Oc2cc(NC(=O)N3CCCCC3c3cccnc3)ccc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C23H18F5N3O2/c24-17-18(25)20(27)22(21(28)19(17)26)33-15-7-3-6-14(11-15)30-23(32)31-10-2-1-8-16(31)13-5-4-9-29-12-13/h3-7,9,11-12,16H,1-2,8,10H2,(H,30,32)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.406 g/mol  logS: -5.84372  SlogP: 6.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659914  Sterimol/B1: 2.24683  Sterimol/B2: 5.08926  Sterimol/B3: 5.21343
  Sterimol/B4: 6.6797  Sterimol/L: 17.834 
 
 Surface and Volume Properties
  Accessible surface: 669.782  Positive charged surface: 380.403  Negative charged surface: 289.379  Volume: 380.375
  Hydrophobic surface: 638.024  Hydrophilic surface: 31.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.