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ASINEX-ZINC04230868

 MMsINC code: MMs00320344
Type: Neutral
Formula: C24H31FN5+
SMILES:   Fc1ccc(cc1)C[NH+](C(C(C)C)c1nnnn1C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)22-10-6-7-11-22)29(16-19-8-4-3-5-9-19)17-20-12-14-21(25)15-13-20/h3-5,8-9,12-15,18,22-23H,6-7,10-11,16-17H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -4.4258  SlogP: 4.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195461  Sterimol/B1: 2.14513  Sterimol/B2: 3.51253  Sterimol/B3: 6.07222
  Sterimol/B4: 9.6046  Sterimol/L: 17.1559 
 
 Surface and Volume Properties
  Accessible surface: 655.112  Positive charged surface: 386.477  Negative charged surface: 234.928  Volume: 421.75
  Hydrophobic surface: 597.449  Hydrophilic surface: 57.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00320345
ASINEX-ZINC04230868