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CHEMSTAR-ZINC04122706

 MMsINC code: MMs01107340
Type: Neutral
Formula: C24H19ClF5N3O
SMILES:   Clc1cc(NC(=O)c2cc(ccc2)C)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C24H19ClF5N3O/c1-13-3-2-4-14(11-13)24(34)31-15-5-6-17(16(25)12-15)32-7-9-33(10-8-32)23-21(29)19(27)18(26)20(28)22(23)30/h2-6,11-12H,7-10H2,1H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.879 g/mol  logS: -7.83598  SlogP: 5.92282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218499  Sterimol/B1: 2.76928  Sterimol/B2: 3.04244  Sterimol/B3: 4.0901
  Sterimol/B4: 5.84828  Sterimol/L: 23.1086 
 
 Surface and Volume Properties
  Accessible surface: 718.95  Positive charged surface: 361.77  Negative charged surface: 357.179  Volume: 406.5
  Hydrophobic surface: 663.208  Hydrophilic surface: 55.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.