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ASINEX-ZINC04968401

 MMsINC code: MMs00417372
Type: Ionized
Formula: C21H27FN5O3+
SMILES:   Fc1ccccc1C([NH+](CC1OCCC1)Cc1occc1)c1nnnn1CCOC
InChI:   InChI=1/C21H26FN5O3/c1-28-13-10-27-21(23-24-25-27)20(18-8-2-3-9-19(18)22)26(14-16-6-4-11-29-16)15-17-7-5-12-30-17/h2-4,6,8-9,11,17,20H,5,7,10,12-15H2,1H3/p+1/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -3.32836  SlogP: 2.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227437  Sterimol/B1: 3.10158  Sterimol/B2: 5.34731  Sterimol/B3: 6.31347
  Sterimol/B4: 7.19717  Sterimol/L: 16.2717 
 
 Surface and Volume Properties
  Accessible surface: 657.795  Positive charged surface: 430.837  Negative charged surface: 193.656  Volume: 399.625
  Hydrophobic surface: 599.018  Hydrophilic surface: 58.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs00417371
ASINEX-ZINC04968401