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NCID-ZINC01436583

 MMsINC code: MMs02218599
Type: Neutral
Formula: C25H18F2N2O3
SMILES:   Fc1c(cccc1F)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1cc2OCOc2cc1
InChI:   InChI=1/C25H18F2N2O3/c26-18-6-3-5-17(22(18)27)25(30)29-11-10-16-15-4-1-2-7-19(15)28-23(16)24(29)14-8-9-20-21(12-14)32-13-31-20/h1-9,12,24,28H,10-11,13H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.426 g/mol  logS: -6.13257  SlogP: 5.05817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276998  Sterimol/B1: 4.4734  Sterimol/B2: 4.91425  Sterimol/B3: 6.63144
  Sterimol/B4: 7.57879  Sterimol/L: 14.5508 
 
 Surface and Volume Properties
  Accessible surface: 641.24  Positive charged surface: 355.905  Negative charged surface: 279.732  Volume: 377.125
  Hydrophobic surface: 543.77  Hydrophilic surface: 97.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.