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IFLAB-ZINC00702840

 MMsINC code: MMs01980006
Type: Neutral
Formula: C25H26FN4+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C25H25FN4/c1-18-24(20-8-2-4-10-22(20)28-18)25(19-7-6-12-27-17-19)30-15-13-29(14-16-30)23-11-5-3-9-21(23)26/h2-12,17,25,28H,13-16H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.509 g/mol  logS: -4.51056  SlogP: 3.60042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172719  Sterimol/B1: 2.29822  Sterimol/B2: 5.15858  Sterimol/B3: 7.0329
  Sterimol/B4: 7.86565  Sterimol/L: 16.6958 
 
 Surface and Volume Properties
  Accessible surface: 670.671  Positive charged surface: 428.645  Negative charged surface: 240.93  Volume: 403.5
  Hydrophobic surface: 610.275  Hydrophilic surface: 60.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01980007
IFLAB-ZINC00702840