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ASINEX-ZINC04873751

 MMsINC code: MMs00391374
Type: Tautomer
Formula: C21H24F2N6
SMILES:   Fc1ccccc1C(N1CCN(CC1)CC)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H24F2N6/c1-2-27-11-13-28(14-12-27)20(18-5-3-4-6-19(18)23)21-24-25-26-29(21)15-16-7-9-17(22)10-8-16/h3-10,20H,2,11-15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.461 g/mol  logS: -3.43244  SlogP: 3.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153393  Sterimol/B1: 2.77312  Sterimol/B2: 3.81863  Sterimol/B3: 5.76654
  Sterimol/B4: 10.2492  Sterimol/L: 14.1148 
 
 Surface and Volume Properties
  Accessible surface: 618.437  Positive charged surface: 359.751  Negative charged surface: 225.903  Volume: 372
  Hydrophobic surface: 552.923  Hydrophilic surface: 65.514
 
 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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Parent related molecule:


MMs00391373
ASINEX-ZINC04873751