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CHEMDIV-ZINC04563911

 MMsINC code: MMs00937667
Type: Neutral
Formula: C20H18ClFN2O2
SMILES:   Clc1cc(NC(=O)C2C3N(CCCC3)C(=O)c3c2cccc3)ccc1F
InChI:   InChI=1/C20H18ClFN2O2/c21-15-11-12(8-9-16(15)22)23-19(25)18-13-5-1-2-6-14(13)20(26)24-10-4-3-7-17(18)24/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2,(H,23,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.827 g/mol  logS: -5.2633  SlogP: 4.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994376  Sterimol/B1: 2.46419  Sterimol/B2: 3.28212  Sterimol/B3: 4.49627
  Sterimol/B4: 9.63434  Sterimol/L: 14.3145 
 
 Surface and Volume Properties
  Accessible surface: 575.806  Positive charged surface: 314.746  Negative charged surface: 261.059  Volume: 329.375
  Hydrophobic surface: 517.5  Hydrophilic surface: 58.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.