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CHEMDIV-ZINC03650708

 MMsINC code: MMs00914059
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NC1CCCCC1
InChI:   InChI=1/C25H29FN2O3/c1-31-16-15-28-23(17-11-13-18(26)14-12-17)22(20-9-5-6-10-21(20)25(28)30)24(29)27-19-7-3-2-4-8-19/h5-6,9-14,19,22-23H,2-4,7-8,15-16H2,1H3,(H,27,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -5.33268  SlogP: 4.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244408  Sterimol/B1: 2.57054  Sterimol/B2: 3.42398  Sterimol/B3: 7.12297
  Sterimol/B4: 9.5179  Sterimol/L: 16.7713 
 
 Surface and Volume Properties
  Accessible surface: 668.135  Positive charged surface: 470.188  Negative charged surface: 197.946  Volume: 408.5
  Hydrophobic surface: 637.468  Hydrophilic surface: 30.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.