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PUBCHEM-ZINC03690003

 MMsINC code: MMs03043361
Type: Neutral
Formula: C18H23FN4
SMILES:   Fc1ccc(-n2nc(c3CCNc23)C2CCCN(C2)CC)cc1
InChI:   InChI=1/C18H23FN4/c1-2-22-11-3-4-13(12-22)17-16-9-10-20-18(16)23(21-17)15-7-5-14(19)6-8-15/h5-8,13,20H,2-4,9-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=148.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.408 g/mol  logS: -2.96535  SlogP: 3.17867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108004  Sterimol/B1: 2.59463  Sterimol/B2: 4.77394  Sterimol/B3: 5.78803
  Sterimol/B4: 6.66706  Sterimol/L: 15.8333 
 
 Surface and Volume Properties
  Accessible surface: 584.019  Positive charged surface: 411.781  Negative charged surface: 172.238  Volume: 312.625
  Hydrophobic surface: 518.06  Hydrophilic surface: 65.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03043362
PUBCHEM-ZINC03690003