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PUBCHEM-ZINC05557954

 MMsINC code: MMs03306449
Type: Neutral
Formula: C21H22F2N2O
SMILES:   Fc1ccc(cc1)C(ON=C1CC2N(C(C1)CC2)C)c1ccc(F)cc1
InChI:   InChI=1/C21H22F2N2O/c1-25-19-10-11-20(25)13-18(12-19)24-26-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,19-21H,10-13H2,1H3/b24-18-/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.416 g/mol  logS: -4.63815  SlogP: 4.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141677  Sterimol/B1: 3.54409  Sterimol/B2: 4.01309  Sterimol/B3: 4.53539
  Sterimol/B4: 7.43267  Sterimol/L: 15.3709 
 
 Surface and Volume Properties
  Accessible surface: 602.906  Positive charged surface: 371.618  Negative charged surface: 231.288  Volume: 341.375
  Hydrophobic surface: 588.696  Hydrophilic surface: 14.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03306450
PUBCHEM-ZINC05557954