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CHEMBRIDGE-ZINC02061583

 MMsINC code: MMs00701191
Type: Neutral
Formula: C23H23FN4O4
SMILES:   Fc1cc(ccc1N1CCOCC1)\C=C/1\NC(=O)N(CC(=O)Nc2ccccc2C)C\1=O
InChI:   InChI=1/C23H23FN4O4/c1-15-4-2-3-5-18(15)25-21(29)14-28-22(30)19(26-23(28)31)13-16-6-7-20(17(24)12-16)27-8-10-32-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,25,29)(H,26,31)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.459 g/mol  logS: -5.04453  SlogP: 2.50212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036858  Sterimol/B1: 3.46844  Sterimol/B2: 3.74211  Sterimol/B3: 4.40753
  Sterimol/B4: 6.13985  Sterimol/L: 20.8155 
 
 Surface and Volume Properties
  Accessible surface: 716.332  Positive charged surface: 456.889  Negative charged surface: 259.443  Volume: 398.75
  Hydrophobic surface: 563.004  Hydrophilic surface: 153.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.