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COMGENEX-ZINC04491078

 MMsINC code: MMs01142066
Type: Neutral
Formula: C20H32FN3O3
SMILES:   Fc1ccccc1C(=O)\N=C(/OCCOC)\NC(CCCN(CC)CC)C
InChI:   InChI=1/C20H32FN3O3/c1-5-24(6-2)13-9-10-16(3)22-20(27-15-14-26-4)23-19(25)17-11-7-8-12-18(17)21/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,22,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.492 g/mol  logS: -3.81059  SlogP: 3.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268091  Sterimol/B1: 3.36268  Sterimol/B2: 4.30992  Sterimol/B3: 5.75502
  Sterimol/B4: 10.5791  Sterimol/L: 15.0785 
 
 Surface and Volume Properties
  Accessible surface: 731.103  Positive charged surface: 537.671  Negative charged surface: 193.432  Volume: 390.5
  Hydrophobic surface: 621.204  Hydrophilic surface: 109.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01142067
COMGENEX-ZINC04491078