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CHEMDIV-ZINC06795873

 MMsINC code: MMs01025221
Type: Neutral
Formula: C26H29FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNCCC=2CCCCC=2)c1C(O)=O
InChI:   InChI=1/C26H29FN2O2/c1-18-7-12-22-23(16-28-14-13-19-5-3-2-4-6-19)25(26(30)31)29(24(22)15-18)17-20-8-10-21(27)11-9-20/h5,7-12,15,28H,2-4,6,13-14,16-17H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.528 g/mol  logS: -5.93576  SlogP: 6.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401125  Sterimol/B1: 2.43675  Sterimol/B2: 3.37044  Sterimol/B3: 4.07197
  Sterimol/B4: 10.2981  Sterimol/L: 19.5365 
 
 Surface and Volume Properties
  Accessible surface: 721.312  Positive charged surface: 467.488  Negative charged surface: 249.899  Volume: 420.125
  Hydrophobic surface: 611.961  Hydrophilic surface: 109.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.