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PUBCHEM-ZINC06487450

 MMsINC code: MMs03762286
Type: Neutral
Formula: C17H22F2N4O
SMILES:   Fc1cc(F)ccc1C(O)(C(N1CCCCC1)C)Cn1ncnc1
InChI:   InChI=1/C17H22F2N4O/c1-13(22-7-3-2-4-8-22)17(24,10-23-12-20-11-21-23)15-6-5-14(18)9-16(15)19/h5-6,9,11-13,24H,2-4,7-8,10H2,1H3/t13-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.386 g/mol  logS: -3.01196  SlogP: 2.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247842  Sterimol/B1: 2.14123  Sterimol/B2: 5.62681  Sterimol/B3: 5.65438
  Sterimol/B4: 6.15489  Sterimol/L: 12.379 
 
 Surface and Volume Properties
  Accessible surface: 518.243  Positive charged surface: 359.078  Negative charged surface: 159.165  Volume: 305.75
  Hydrophobic surface: 418.407  Hydrophilic surface: 99.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03762287
PUBCHEM-ZINC06487450