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CHEMDIV-ZINC06803588

 MMsINC code: MMs01030742
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccccc1Cn1c2c(cccc2)c(CNC2CCCC(C)C2C)c1C(O)=O
InChI:   InChI=1/C25H29FN2O2/c1-16-8-7-12-22(17(16)2)27-14-20-19-10-4-6-13-23(19)28(24(20)25(29)30)15-18-9-3-5-11-21(18)26/h3-6,9-11,13,16-17,22,27H,7-8,12,14-15H2,1-2H3,(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)=65.2089 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: 0.052053  Sterimol/B1: 3.12238  Sterimol/B2: 3.95109  Sterimol/B3: 5.69071
  Sterimol/B4: 5.73767  Sterimol/L: 18.0663 
 
 Surface and Volume Properties
  Accessible surface: 656.46  Positive charged surface: 430.649  Negative charged surface: 220.821  Volume: 406.25
  Hydrophobic surface: 536.48  Hydrophilic surface: 119.98
 
 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.