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ASINEX-ZINC04968526

 MMsINC code: MMs00417490
Type: Neutral
Formula: C17H22FN5O
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1C)Cc1nnnn1C1CC1
InChI:   InChI=1/C17H22FN5O/c1-12-10-22(11-16-19-20-21-23(16)15-6-7-15)9-8-17(12,24)13-2-4-14(18)5-3-13/h2-5,12,15,24H,6-11H2,1H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.395 g/mol  logS: -2.09961  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131651  Sterimol/B1: 2.54731  Sterimol/B2: 3.78831  Sterimol/B3: 4.18303
  Sterimol/B4: 6.74509  Sterimol/L: 15.8681 
 
 Surface and Volume Properties
  Accessible surface: 554.395  Positive charged surface: 318.942  Negative charged surface: 201.48  Volume: 313
  Hydrophobic surface: 421.628  Hydrophilic surface: 132.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00417491
ASINEX-ZINC04968526