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CHEMDIV-ZINC04672448

 MMsINC code: MMs00941192
Type: Neutral
Formula: C26H35FN2O2
SMILES:   Fc1ccc(cc1)C1N(CCC=2CCCCC=2)C(=O)CN(C2CCCC(C)C2C)C1=O
InChI:   InChI=1/C26H35FN2O2/c1-18-7-6-10-23(19(18)2)29-17-24(30)28(16-15-20-8-4-3-5-9-20)25(26(29)31)21-11-13-22(27)14-12-21/h8,11-14,18-19,23,25H,3-7,9-10,15-17H2,1-2H3/t18-,19-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.576 g/mol  logS: -6.0909  SlogP: 5.3483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955053  Sterimol/B1: 3.34615  Sterimol/B2: 3.79136  Sterimol/B3: 4.82362
  Sterimol/B4: 8.68847  Sterimol/L: 18.3086 
 
 Surface and Volume Properties
  Accessible surface: 692.939  Positive charged surface: 475.033  Negative charged surface: 217.906  Volume: 432.625
  Hydrophobic surface: 603.46  Hydrophilic surface: 89.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.