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COMGENEX-ZINC04526809

 MMsINC code: MMs01144994
Type: Neutral
Formula: C22H26FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C22H26FN3O3/c23-19-8-4-7-18(16-19)21(27)25-20(15-17-5-2-1-3-6-17)22(28)24-9-10-26-11-13-29-14-12-26/h1-8,16,20H,9-15H2,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.466 g/mol  logS: -4.0173  SlogP: 1.61517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347272  Sterimol/B1: 2.68694  Sterimol/B2: 3.26064  Sterimol/B3: 3.36936
  Sterimol/B4: 9.65047  Sterimol/L: 18.9697 
 
 Surface and Volume Properties
  Accessible surface: 681.112  Positive charged surface: 461.521  Negative charged surface: 219.591  Volume: 383.125
  Hydrophobic surface: 607.688  Hydrophilic surface: 73.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01144995
COMGENEX-ZINC04526809