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ASINEX-ZINC04847665

 MMsINC code: MMs00377711
Type: Tautomer
Formula: C20H28FN5
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H28FN5/c1-15-11-13-25(14-12-15)19(16-7-9-17(21)10-8-16)20-22-23-24-26(20)18-5-3-2-4-6-18/h7-10,15,18-19H,2-6,11-14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.477 g/mol  logS: -3.73613  SlogP: 4.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130862  Sterimol/B1: 2.62448  Sterimol/B2: 2.95952  Sterimol/B3: 5.60525
  Sterimol/B4: 9.77185  Sterimol/L: 14.7964 
 
 Surface and Volume Properties
  Accessible surface: 597.351  Positive charged surface: 390.195  Negative charged surface: 174.364  Volume: 354
  Hydrophobic surface: 549.82  Hydrophilic surface: 47.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00377710
ASINEX-ZINC04847665