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ASINEX-ZINC04986081

 MMsINC code: MMs00422982
Type: Neutral
Formula: C18H26FN5O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCCN(CC)CC)C
InChI:   InChI=1/C18H26FN5O/c1-4-23(5-2)12-8-11-20-18(25)17-13-24(22-21-17)14(3)15-9-6-7-10-16(15)19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,20,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -2.67841  SlogP: 2.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432109  Sterimol/B1: 2.57427  Sterimol/B2: 2.8905  Sterimol/B3: 5.3195
  Sterimol/B4: 6.79391  Sterimol/L: 19.0537 
 
 Surface and Volume Properties
  Accessible surface: 658.209  Positive charged surface: 419.887  Negative charged surface: 238.323  Volume: 345.875
  Hydrophobic surface: 492.347  Hydrophilic surface: 165.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00422983
ASINEX-ZINC04986081