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ASINEX-ZINC04230372

 MMsINC code: MMs00319360
Type: Neutral
Formula: C24H31FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)17-21-8-10-22(25)11-9-21)29-14-12-20(13-15-29)16-19-6-4-3-5-7-19/h3-11,18,20,23H,12-17H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -4.47351  SlogP: 3.45707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139548  Sterimol/B1: 2.17307  Sterimol/B2: 2.59119  Sterimol/B3: 6.38557
  Sterimol/B4: 8.00163  Sterimol/L: 18.1594 
 
 Surface and Volume Properties
  Accessible surface: 678.021  Positive charged surface: 411.384  Negative charged surface: 233.385  Volume: 415
  Hydrophobic surface: 607.416  Hydrophilic surface: 70.605
 
 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


MMs00319361
ASINEX-ZINC04230372