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ASINEX-ZINC04986376

 MMsINC code: MMs00423165
Type: Neutral
Formula: C20H28FN5O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCN1C(CCCC1C)C)C
InChI:   InChI=1/C20H28FN5O/c1-14-7-6-8-15(2)25(14)12-11-22-20(27)19-13-26(24-23-19)16(3)17-9-4-5-10-18(17)21/h4-5,9-10,13-16H,6-8,11-12H2,1-3H3,(H,22,27)/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -3.23079  SlogP: 3.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496617  Sterimol/B1: 2.91264  Sterimol/B2: 3.23737  Sterimol/B3: 4.96132
  Sterimol/B4: 6.29665  Sterimol/L: 19.3689 
 
 Surface and Volume Properties
  Accessible surface: 664.069  Positive charged surface: 411.587  Negative charged surface: 252.482  Volume: 365.375
  Hydrophobic surface: 503.619  Hydrophilic surface: 160.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00423166
ASINEX-ZINC04986376