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COMGENEX-ZINC06771636

 MMsINC code: MMs01204617
Type: Neutral
Formula: C21H19ClFN3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(C(CC)C(=O)NC4CC4)C2=O)cccc3)ccc1F
InChI:   InChI=1/C21H19ClFN3O3/c1-2-17(19(27)24-12-7-8-12)26-18-6-4-3-5-14(18)20(28)25(21(26)29)13-9-10-16(23)15(22)11-13/h3-6,9-12,17H,2,7-8H2,1H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.852 g/mol  logS: -5.83298  SlogP: 4.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213021  Sterimol/B1: 2.5265  Sterimol/B2: 5.72871  Sterimol/B3: 7.39792
  Sterimol/B4: 7.50456  Sterimol/L: 14.4202 
 
 Surface and Volume Properties
  Accessible surface: 650.741  Positive charged surface: 335.345  Negative charged surface: 315.396  Volume: 366.375
  Hydrophobic surface: 518.296  Hydrophilic surface: 132.445
 
 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.