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COMGENEX-ZINC04421125

 MMsINC code: MMs01138228
Type: Neutral
Formula: C22H22FN5O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1ncccc1
InChI:   InChI=1/C22H22FN5O2/c1-16-12-26-20(14-25-16)22(30)28(15-17-5-7-18(23)8-6-17)11-9-21(29)27-13-19-4-2-3-10-24-19/h2-8,10,12,14H,9,11,13,15H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.449 g/mol  logS: -2.1551  SlogP: 3.20082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679875  Sterimol/B1: 2.30265  Sterimol/B2: 2.78803  Sterimol/B3: 4.7341
  Sterimol/B4: 10.3395  Sterimol/L: 19.0008 
 
 Surface and Volume Properties
  Accessible surface: 695.665  Positive charged surface: 455.271  Negative charged surface: 240.394  Volume: 384.25
  Hydrophobic surface: 591.703  Hydrophilic surface: 103.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.