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COMGENEX-ZINC06734405

 MMsINC code: MMs01197116
Type: Neutral
Formula: C26H34FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(CCCN(CC)CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H34FN3O/c1-4-30(5-2)15-9-10-19(3)29-26(31)17-23(20-11-8-12-21(27)16-20)24-18-28-25-14-7-6-13-22(24)25/h6-8,11-14,16,18-19,23,28H,4-5,9-10,15,17H2,1-3H3,(H,29,31)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.576 g/mol  logS: -4.9848  SlogP: 5.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107239  Sterimol/B1: 2.04146  Sterimol/B2: 5.81503  Sterimol/B3: 6.47197
  Sterimol/B4: 7.53662  Sterimol/L: 16.1951 
 
 Surface and Volume Properties
  Accessible surface: 765.885  Positive charged surface: 500.811  Negative charged surface: 260.901  Volume: 439.375
  Hydrophobic surface: 635.728  Hydrophilic surface: 130.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01197117
COMGENEX-ZINC06734405