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COMGENEX-ZINC06705351

 MMsINC code: MMs01189200
Type: Neutral
Formula: C21H25FN4O3
SMILES:   Fc1cc(NC(=O)Nc2cc(C(=O)NCCOC)c(N3CCCC3)cc2)ccc1
InChI:   InChI=1/C21H25FN4O3/c1-29-12-9-23-20(27)18-14-17(7-8-19(18)26-10-2-3-11-26)25-21(28)24-16-6-4-5-15(22)13-16/h4-8,13-14H,2-3,9-12H2,1H3,(H,23,27)(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -4.31559  SlogP: 3.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545552  Sterimol/B1: 1.969  Sterimol/B2: 2.98447  Sterimol/B3: 4.2798
  Sterimol/B4: 12.7416  Sterimol/L: 17.2458 
 
 Surface and Volume Properties
  Accessible surface: 705.658  Positive charged surface: 513.019  Negative charged surface: 192.638  Volume: 379.625
  Hydrophobic surface: 593.611  Hydrophilic surface: 112.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.