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CHEMSTAR-ZINC04122713

 MMsINC code: MMs01107347
Type: Neutral
Formula: C25H21ClF5N3O2
SMILES:   Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c
1F
InChI:   InChI=1/C25H21ClF5N3O2/c1-2-36-16-6-3-14(4-7-16)25(35)32-15-5-8-18(17(26)13-15)33-9-11-34(12-10-33)24-22(30)20(28)19(27)21(29)23(24)31/h3-8,13H,2,9-12H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.905 g/mol  logS: -7.73965  SlogP: 6.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156484  Sterimol/B1: 3.54286  Sterimol/B2: 3.57437  Sterimol/B3: 4.54196
  Sterimol/B4: 4.97253  Sterimol/L: 25.6402 
 
 Surface and Volume Properties
  Accessible surface: 776.112  Positive charged surface: 415.344  Negative charged surface: 360.768  Volume: 434.625
  Hydrophobic surface: 688.932  Hydrophilic surface: 87.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.