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ASINEX-ZINC04860148

 MMsINC code: MMs00387161
Type: Tautomer
Formula: C24H28FN5
SMILES:   Fc1ccc(cc1)C=1CCN(CC=1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H28FN5/c1-18(2)23(24-26-27-28-30(24)17-12-19-6-4-3-5-7-19)29-15-13-21(14-16-29)20-8-10-22(25)11-9-20/h3-11,13,18,23H,12,14-17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.521 g/mol  logS: -4.10191  SlogP: 4.90317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134516  Sterimol/B1: 2.14903  Sterimol/B2: 3.17355  Sterimol/B3: 7.3632
  Sterimol/B4: 7.81181  Sterimol/L: 18.5335 
 
 Surface and Volume Properties
  Accessible surface: 686.168  Positive charged surface: 381.892  Negative charged surface: 271.505  Volume: 406
  Hydrophobic surface: 605.651  Hydrophilic surface: 80.517
 
 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:


MMs00387160
ASINEX-ZINC04860148