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COMGENEX-ZINC06776513

 MMsINC code: MMs01208755
Type: Neutral
Formula: C22H31FN3O3+
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H30FN3O3/c1-16-6-5-9-22(14-16)26(20(27)17-7-3-4-8-18(17)23)19(15-29-22)21(28)25-12-10-24(2)11-13-25/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+1/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.14272  SlogP: 0.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159342  Sterimol/B1: 2.20231  Sterimol/B2: 2.58905  Sterimol/B3: 6.09721
  Sterimol/B4: 8.2784  Sterimol/L: 15.9522 
 
 Surface and Volume Properties
  Accessible surface: 629.541  Positive charged surface: 494.713  Negative charged surface: 134.829  Volume: 395.875
  Hydrophobic surface: 533.163  Hydrophilic surface: 96.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01208756
COMGENEX-ZINC06776513