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COMGENEX-ZINC04922678

 MMsINC code: MMs01169295
Type: Neutral
Formula: C15H22FN3O2
SMILES:   Fc1ccc(cc1)C(=O)\N=C(/OCC)\NCCCN(C)C
InChI:   InChI=1/C15H22FN3O2/c1-4-21-15(17-10-5-11-19(2)3)18-14(20)12-6-8-13(16)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.358 g/mol  logS: -2.81176  SlogP: 1.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612629  Sterimol/B1: 2.15791  Sterimol/B2: 3.01757  Sterimol/B3: 4.31902
  Sterimol/B4: 10.5261  Sterimol/L: 16.0818 
 
 Surface and Volume Properties
  Accessible surface: 595.126  Positive charged surface: 434.669  Negative charged surface: 160.458  Volume: 295
  Hydrophobic surface: 515.307  Hydrophilic surface: 79.819
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01169296
COMGENEX-ZINC04922678