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ASINEX-ZINC04862273

 MMsINC code: MMs00389078
Type: Neutral
Formula: C20H23FN6O3
SMILES:   Fc1ccccc1C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1CCOC
InChI:   InChI=1/C20H23FN6O3/c1-29-14-12-27-19(22-23-24-27)18(15-5-2-3-6-16(15)21)25-8-10-26(11-9-25)20(28)17-7-4-13-30-17/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)=121.183 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: 0.164886  Sterimol/B1: 2.11739  Sterimol/B2: 2.44505  Sterimol/B3: 6.66896
  Sterimol/B4: 11.5339  Sterimol/L: 15.4264 
 
 Surface and Volume Properties
  Accessible surface: 655.265  Positive charged surface: 398.728  Negative charged surface: 223.188  Volume: 371.75
  Hydrophobic surface: 573.12  Hydrophilic surface: 82.145
 
 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


MMs00389079
ASINEX-ZINC04862273