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ASINEX-ZINC04373799

 MMsINC code: MMs00327919
Type: Ionized
Formula: C21H25FN5O+
SMILES:   Fc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C21H24FN5O/c1-16-2-4-17(5-3-16)14-27-20(23-24-25-27)15-26-12-10-21(28,11-13-26)18-6-8-19(22)9-7-18/h2-9,28H,10-15H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=51.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -3.56289  SlogP: 2.07972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958988  Sterimol/B1: 2.18881  Sterimol/B2: 3.3177  Sterimol/B3: 4.5329
  Sterimol/B4: 8.93754  Sterimol/L: 18.1978 
 
 Surface and Volume Properties
  Accessible surface: 647.895  Positive charged surface: 392.922  Negative charged surface: 221.071  Volume: 371.875
  Hydrophobic surface: 561.033  Hydrophilic surface: 86.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00327918
ASINEX-ZINC04373799