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COMGENEX-ZINC04874686

 MMsINC code: MMs01164823
Type: Neutral
Formula: C23H29FN2O4
SMILES:   Fc1cc(ccc1)C(=O)N(C(CC)C)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:   InChI=1/C23H29FN2O4/c1-3-17(2)26(23(28)18-7-4-8-19(24)13-18)16-22(27)25(14-20-9-5-11-29-20)15-21-10-6-12-30-21/h4-5,7-9,11,13,17,21H,3,6,10,12,14-16H2,1-2H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.493 g/mol  logS: -4.85726  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849851  Sterimol/B1: 2.18312  Sterimol/B2: 3.94347  Sterimol/B3: 4.01495
  Sterimol/B4: 11.4942  Sterimol/L: 15.9141 
 
 Surface and Volume Properties
  Accessible surface: 687.602  Positive charged surface: 427.868  Negative charged surface: 259.734  Volume: 399.625
  Hydrophobic surface: 595.696  Hydrophilic surface: 91.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.