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COMGENEX-ZINC04720546

 MMsINC code: MMs01155641
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C21H22FN3O2/c1-15-4-3-7-25-19(14-23-21(15)25)18(16-5-2-6-17(22)12-16)13-20(26)24-8-10-27-11-9-24/h2-7,12,14,18H,8-11,13H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -2.99804  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139755  Sterimol/B1: 2.71435  Sterimol/B2: 3.96677  Sterimol/B3: 5.24969
  Sterimol/B4: 8.19992  Sterimol/L: 16.547 
 
 Surface and Volume Properties
  Accessible surface: 618.676  Positive charged surface: 414.816  Negative charged surface: 203.86  Volume: 351.125
  Hydrophobic surface: 572.082  Hydrophilic surface: 46.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.