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ASINEX-ZINC04873690

 MMsINC code: MMs00391324
Type: Neutral
Formula: C24H29FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C1CCCC1)c1ccccc1
InChI:   InChI=1/C24H29FN6/c25-21-12-10-19(11-13-21)18-31-24(26-27-28-31)23(20-6-2-1-3-7-20)30-16-14-29(15-17-30)22-8-4-5-9-22/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.536 g/mol  logS: -3.76617  SlogP: 3.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122306  Sterimol/B1: 2.50685  Sterimol/B2: 3.21912  Sterimol/B3: 5.59456
  Sterimol/B4: 12.4684  Sterimol/L: 14.8589 
 
 Surface and Volume Properties
  Accessible surface: 681.745  Positive charged surface: 426.825  Negative charged surface: 221.97  Volume: 413.625
  Hydrophobic surface: 641.119  Hydrophilic surface: 40.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00391326
ASINEX-ZINC04873690


MMs00391325
ASINEX-ZINC04873690