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IBS-ZINC02402169

 MMsINC code: MMs01852300
Type: Neutral
Formula: C26H33FN2O2
SMILES:   Fc1cc(ccc1)C(=O)N1CCC2(O)C(CCCC2)C1c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H33FN2O2/c1-3-28(4-2)22-13-11-19(12-14-22)24-23-10-5-6-15-26(23,31)16-17-29(24)25(30)20-8-7-9-21(27)18-20/h7-9,11-14,18,23-24,31H,3-6,10,15-17H2,1-2H3/t23-,24+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.56 g/mol  logS: -5.5635  SlogP: 5.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127709  Sterimol/B1: 3.70877  Sterimol/B2: 4.66349  Sterimol/B3: 6.42272
  Sterimol/B4: 6.8043  Sterimol/L: 17.115 
 
 Surface and Volume Properties
  Accessible surface: 676.884  Positive charged surface: 452.265  Negative charged surface: 224.619  Volume: 419.75
  Hydrophobic surface: 570.089  Hydrophilic surface: 106.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.