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PUBCHEM-ZINC03694177

 MMsINC code: MMs03045227
Type: Neutral
Formula: C20H27FN4
SMILES:   Fc1ccc(-n2nc(c3CCCCNc23)C2CCN(CC2)CC)cc1
InChI:   InChI=1/C20H27FN4/c1-2-24-13-10-15(11-14-24)19-18-5-3-4-12-22-20(18)25(23-19)17-8-6-16(21)7-9-17/h6-9,15,22H,2-5,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.883 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: 0.0767343  Sterimol/B1: 2.94375  Sterimol/B2: 4.4593  Sterimol/B3: 5.17145
  Sterimol/B4: 7.09458  Sterimol/L: 16.3789 
 
 Surface and Volume Properties
  Accessible surface: 608.434  Positive charged surface: 438.397  Negative charged surface: 170.037  Volume: 344.875
  Hydrophobic surface: 557.684  Hydrophilic surface: 50.75
 
 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


MMs03045228
PUBCHEM-ZINC03694177