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CHEMDIV-ZINC03038991

 MMsINC code: MMs00906568
Type: Neutral
Formula: C22H29FN2O2
SMILES:   Fc1ccccc1C1N(C2CCCC2)C(=O)CN(C1=O)C1CCCCCC1
InChI:   InChI=1/C22H29FN2O2/c23-19-14-8-7-13-18(19)21-22(27)24(16-9-3-1-2-4-10-16)15-20(26)25(21)17-11-5-6-12-17/h7-8,13-14,16-17,21H,1-6,9-12,15H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.484 g/mol  logS: -4.8777  SlogP: 4.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141283  Sterimol/B1: 3.12603  Sterimol/B2: 3.4009  Sterimol/B3: 5.17513
  Sterimol/B4: 7.7638  Sterimol/L: 15.0289 
 
 Surface and Volume Properties
  Accessible surface: 583.972  Positive charged surface: 398.968  Negative charged surface: 185.004  Volume: 360.625
  Hydrophobic surface: 532.058  Hydrophilic surface: 51.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.