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COMGENEX-ZINC04753044

 MMsINC code: MMs01157589
Type: Neutral
Formula: C24H27FN2O3
SMILES:   Fc1cc(ccc1)CN(Cc1cc(OC)ccc1)Cc1oc(cc1)C(=O)NC(C)C
InChI:   InChI=1/C24H27FN2O3/c1-17(2)26-24(28)23-11-10-22(30-23)16-27(14-18-6-4-8-20(25)12-18)15-19-7-5-9-21(13-19)29-3/h4-13,17H,14-16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.84253  SlogP: 5.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854345  Sterimol/B1: 3.48946  Sterimol/B2: 3.93956  Sterimol/B3: 4.60008
  Sterimol/B4: 9.84332  Sterimol/L: 18.1432 
 
 Surface and Volume Properties
  Accessible surface: 716.214  Positive charged surface: 459.179  Negative charged surface: 257.035  Volume: 406.875
  Hydrophobic surface: 605.192  Hydrophilic surface: 111.022
 
 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: 1
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Ions/Tautomers related molecules


MMs01157590
COMGENEX-ZINC04753044