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COMGENEX-ZINC04779676

 MMsINC code: MMs01159390
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1cc(ccc1)CN(Cc1ccc(OCC)cc1)Cc1oc(cc1)C(=O)NCCC
InChI:   InChI=1/C25H29FN2O3/c1-3-14-27-25(29)24-13-12-23(31-24)18-28(17-20-6-5-7-21(26)15-20)16-19-8-10-22(11-9-19)30-4-2/h5-13,15H,3-4,14,16-18H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -6.0443  SlogP: 5.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703883  Sterimol/B1: 3.40067  Sterimol/B2: 3.79155  Sterimol/B3: 4.98288
  Sterimol/B4: 8.9656  Sterimol/L: 21.1794 
 
 Surface and Volume Properties
  Accessible surface: 768.577  Positive charged surface: 489.974  Negative charged surface: 278.602  Volume: 423.125
  Hydrophobic surface: 646.808  Hydrophilic surface: 121.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01159391
COMGENEX-ZINC04779676