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COMGENEX-ZINC06801348

 MMsINC code: MMs01210688
Type: Neutral
Formula: C20H19ClFN3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(CC(=O)NC(CC)C)C2=O)cccc3)ccc1F
InChI:   InChI=1/C20H19ClFN3O3/c1-3-12(2)23-18(26)11-24-17-7-5-4-6-14(17)19(27)25(20(24)28)13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.841 g/mol  logS: -5.60781  SlogP: 3.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768712  Sterimol/B1: 3.62533  Sterimol/B2: 4.24021  Sterimol/B3: 5.05724
  Sterimol/B4: 6.98829  Sterimol/L: 16.9929 
 
 Surface and Volume Properties
  Accessible surface: 644.598  Positive charged surface: 341.65  Negative charged surface: 302.948  Volume: 358
  Hydrophobic surface: 513.799  Hydrophilic surface: 130.799
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.