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COMGENEX-ZINC06739862

 MMsINC code: MMs01198720
Type: Tautomer
Formula: C24H27FN2O3
SMILES:   Fc1cc(ccc1)CN(Cc1cc(OC)ccc1)Cc1oc(cc1)C(=O)NCCC
InChI:   InChI=1/C24H27FN2O3/c1-3-12-26-24(28)23-11-10-22(30-23)17-27(15-18-6-4-8-20(25)13-18)16-19-7-5-9-21(14-19)29-2/h4-11,13-14H,3,12,15-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.71709  SlogP: 5.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827463  Sterimol/B1: 3.06099  Sterimol/B2: 5.14678  Sterimol/B3: 5.23684
  Sterimol/B4: 8.28579  Sterimol/L: 19.197 
 
 Surface and Volume Properties
  Accessible surface: 736.029  Positive charged surface: 476.622  Negative charged surface: 259.406  Volume: 406.375
  Hydrophobic surface: 634.367  Hydrophilic surface: 101.662
 
 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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Parent related molecule:


MMs01198719
COMGENEX-ZINC06739862