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ASINEX-ZINC04862202

 MMsINC code: MMs00388978
Type: Neutral
Formula: C20H23FN6O3
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1CCOC
InChI:   InChI=1/C20H23FN6O3/c1-29-14-12-27-19(22-23-24-27)18(15-4-6-16(21)7-5-15)25-8-10-26(11-9-25)20(28)17-3-2-13-30-17/h2-7,13,18H,8-12,14H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.441 g/mol  logS: -2.87315  SlogP: 1.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172507  Sterimol/B1: 2.12405  Sterimol/B2: 2.46297  Sterimol/B3: 6.65879
  Sterimol/B4: 11.8518  Sterimol/L: 15.6147 
 
 Surface and Volume Properties
  Accessible surface: 666.133  Positive charged surface: 405.118  Negative charged surface: 228.164  Volume: 374.125
  Hydrophobic surface: 586.172  Hydrophilic surface: 79.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00388979
ASINEX-ZINC04862202