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COMGENEX-ZINC04883431

 MMsINC code: MMs01166114
Type: Neutral
Formula: C20H29FN2O2
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CC(O)CC)CCCOC
InChI:   InChI=1/C20H29FN2O2/c1-3-20(24)16-22(10-6-12-25-2)15-19-9-5-11-23(19)14-17-7-4-8-18(21)13-17/h4-5,7-9,11,13,20,24H,3,6,10,12,14-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.462 g/mol  logS: -2.48021  SlogP: 3.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298164  Sterimol/B1: 2.30639  Sterimol/B2: 2.4989  Sterimol/B3: 6.70681
  Sterimol/B4: 8.47392  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 584.129  Positive charged surface: 430.735  Negative charged surface: 153.394  Volume: 359.875
  Hydrophobic surface: 505.537  Hydrophilic surface: 78.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01166115
COMGENEX-ZINC04883431