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CHEMDIV-ZINC06803592

 MMsINC code: MMs01030746
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCCC(C)C2C)c1C(O)=O
InChI:   InChI=1/C25H29FN2O2/c1-16-6-5-8-22(17(16)2)27-14-21-20-7-3-4-9-23(20)28(24(21)25(29)30)15-18-10-12-19(26)13-11-18/h3-4,7,9-13,16-17,22,27H,5-6,8,14-15H2,1-2H3,(H,29,30)/t16-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -5.68262  SlogP: 5.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775238  Sterimol/B1: 2.83502  Sterimol/B2: 3.16909  Sterimol/B3: 4.91537
  Sterimol/B4: 8.61044  Sterimol/L: 17.4916 
 
 Surface and Volume Properties
  Accessible surface: 664.84  Positive charged surface: 408.023  Negative charged surface: 252.071  Volume: 404.625
  Hydrophobic surface: 542.844  Hydrophilic surface: 121.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.