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PUBCHEM-ZINC02928787

 MMsINC code: MMs02961177
Type: Neutral
Formula: C23H25FN2
SMILES:   Fc1ccccc1CN1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C23H25FN2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)26(21)13-5-12-25(22)15-17-6-2-3-8-20(17)24/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.465 g/mol  logS: -5.06798  SlogP: 6.00039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150715  Sterimol/B1: 3.76344  Sterimol/B2: 3.78693  Sterimol/B3: 5.82961
  Sterimol/B4: 6.5988  Sterimol/L: 16.7192 
 
 Surface and Volume Properties
  Accessible surface: 592.402  Positive charged surface: 385.849  Negative charged surface: 200.644  Volume: 348.625
  Hydrophobic surface: 585.821  Hydrophilic surface: 6.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02961178
PUBCHEM-ZINC02928787