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ASINEX-ZINC04968385

 MMsINC code: MMs00417347
Type: Tautomer
Formula: C23H27FN6
SMILES:   Fc1ccccc1C(N1CC2N(CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-21-11-5-4-10-20(21)22(29-16-15-28-13-6-9-19(28)17-29)23-25-26-27-30(23)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.509 g/mol  logS: -3.4241  SlogP: 3.28617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187477  Sterimol/B1: 3.08447  Sterimol/B2: 4.34746  Sterimol/B3: 7.33795
  Sterimol/B4: 9.42155  Sterimol/L: 15.3797 
 
 Surface and Volume Properties
  Accessible surface: 663.4  Positive charged surface: 403.635  Negative charged surface: 226.918  Volume: 395.25
  Hydrophobic surface: 623.359  Hydrophilic surface: 40.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00417346
ASINEX-ZINC04968385