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COMGENEX-ZINC06776743

 MMsINC code: MMs01208999
Type: Neutral
Formula: C21H31FN3O3+
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H30FN3O3/c1-15-7-6-10-21(13-15)25(20(27)16-8-4-5-9-17(16)22)18(14-28-21)19(26)23-11-12-24(2)3/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3,(H,23,26)/p+1/t15-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -4.09987  SlogP: 0.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157092  Sterimol/B1: 2.29628  Sterimol/B2: 2.43632  Sterimol/B3: 6.68751
  Sterimol/B4: 9.79203  Sterimol/L: 16.001 
 
 Surface and Volume Properties
  Accessible surface: 646.008  Positive charged surface: 506.569  Negative charged surface: 139.439  Volume: 388.5
  Hydrophobic surface: 527.166  Hydrophilic surface: 118.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01209000
COMGENEX-ZINC06776743