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ASINEX-ZINC04850226

 MMsINC code: MMs00381385
Type: Ionized
Formula: C22H34FN6+
SMILES:   Fc1ccccc1C(N1CC[NH+](CC1)C1CCCCC1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H33FN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h7-8,11-12,17,20H,4-6,9-10,13-16H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -3.47073  SlogP: 2.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102055  Sterimol/B1: 3.16526  Sterimol/B2: 4.53373  Sterimol/B3: 5.65717
  Sterimol/B4: 7.44248  Sterimol/L: 17.1121 
 
 Surface and Volume Properties
  Accessible surface: 667.097  Positive charged surface: 459.322  Negative charged surface: 172.814  Volume: 410.5
  Hydrophobic surface: 586.254  Hydrophilic surface: 80.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00381383
ASINEX-ZINC04850226