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COMGENEX-ZINC04781057

 MMsINC code: MMs01159901
Type: Ionized
Formula: C25H29FN3O2+
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+]1CCOCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H28FN3O2/c1-18-4-3-5-22(16-18)29-19(2)23(17-24(29)20-6-8-21(26)9-7-20)25(30)27-10-11-28-12-14-31-15-13-28/h3-9,16-17H,10-15H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.524 g/mol  logS: -5.33455  SlogP: 2.54514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580798  Sterimol/B1: 2.1058  Sterimol/B2: 2.76027  Sterimol/B3: 4.59573
  Sterimol/B4: 10.5512  Sterimol/L: 18.7255 
 
 Surface and Volume Properties
  Accessible surface: 730.858  Positive charged surface: 509.169  Negative charged surface: 221.689  Volume: 423.75
  Hydrophobic surface: 651.987  Hydrophilic surface: 78.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01159900
COMGENEX-ZINC04781057