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COMGENEX-ZINC06690365

 MMsINC code: MMs01185709
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)C1CCCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C23H24FN3O3/c24-18-8-5-15(6-9-18)14-27-20-10-7-17(23(29)30)13-19(20)26-21(27)11-12-25-22(28)16-3-1-2-4-16/h5-10,13,16H,1-4,11-12,14H2,(H,25,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -5.10959  SlogP: 4.03717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443892  Sterimol/B1: 2.89555  Sterimol/B2: 4.24605  Sterimol/B3: 4.55666
  Sterimol/B4: 8.78757  Sterimol/L: 19.2258 
 
 Surface and Volume Properties
  Accessible surface: 695.119  Positive charged surface: 431.992  Negative charged surface: 263.127  Volume: 384
  Hydrophobic surface: 527.572  Hydrophilic surface: 167.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185710
COMGENEX-ZINC06690365