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ASINEX-ZINC04230670

 MMsINC code: MMs00319950
Type: Ionized
Formula: C20H30FN6+
SMILES:   Fc1ccc(cc1)C(N1CC2[NH+](CCC2)CC1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H29FN6/c1-4-20(2,3)27-19(22-23-24-27)18(15-7-9-16(21)10-8-15)26-13-12-25-11-5-6-17(25)14-26/h7-10,17-18H,4-6,11-14H2,1-3H3/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -2.75374  SlogP: 1.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140386  Sterimol/B1: 2.81224  Sterimol/B2: 2.8326  Sterimol/B3: 5.84248
  Sterimol/B4: 9.52537  Sterimol/L: 15.9477 
 
 Surface and Volume Properties
  Accessible surface: 619.081  Positive charged surface: 419.504  Negative charged surface: 166.874  Volume: 376
  Hydrophobic surface: 529.004  Hydrophilic surface: 90.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00319948
ASINEX-ZINC04230670