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COMGENEX-ZINC04797601

 MMsINC code: MMs01162506
Type: Neutral
Formula: C21H29FN2O3
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CC(O)COCC=C)CCOC
InChI:   InChI=1/C21H29FN2O3/c1-3-11-27-17-21(25)16-23(10-12-26-2)15-20-8-5-9-24(20)14-18-6-4-7-19(22)13-18/h3-9,13,21,25H,1,10-12,14-17H2,2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.472 g/mol  logS: -2.38833  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152873  Sterimol/B1: 2.06557  Sterimol/B2: 2.60927  Sterimol/B3: 5.68815
  Sterimol/B4: 8.36197  Sterimol/L: 17.4411 
 
 Surface and Volume Properties
  Accessible surface: 635.816  Positive charged surface: 434.049  Negative charged surface: 201.767  Volume: 381.5
  Hydrophobic surface: 500.186  Hydrophilic surface: 135.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01162507
COMGENEX-ZINC04797601