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PUBCHEM-ZINC03696920

 MMsINC code: MMs03046603
Type: Neutral
Formula: C20H27FN4
SMILES:   Fc1ccccc1-n1nc(c2CCCCNc12)C1CCN(CC1)CC
InChI:   InChI=1/C20H27FN4/c1-2-24-13-10-15(11-14-24)19-16-7-5-6-12-22-20(16)25(23-19)18-9-4-3-8-17(18)21/h3-4,8-9,15,22H,2,5-7,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=129.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.462 g/mol  logS: -3.36889  SlogP: 3.95887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902498  Sterimol/B1: 2.71391  Sterimol/B2: 4.60145  Sterimol/B3: 4.8677
  Sterimol/B4: 7.08672  Sterimol/L: 16.0037 
 
 Surface and Volume Properties
  Accessible surface: 608.956  Positive charged surface: 449.492  Negative charged surface: 159.464  Volume: 343.25
  Hydrophobic surface: 560.337  Hydrophilic surface: 48.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03046604
PUBCHEM-ZINC03696920