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ASINEX-ZINC04873554

 MMsINC code: MMs00391264
Type: Ionized
Formula: C18H26FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C(=O)N)CCC
InChI:   InChI=1/C18H25FN6O/c1-2-3-16(24-10-8-14(9-11-24)17(20)26)18-21-22-23-25(18)12-13-4-6-15(19)7-5-13/h4-7,14,16H,2-3,8-12H2,1H3,(H2,20,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -2.60285  SlogP: 0.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26502  Sterimol/B1: 1.969  Sterimol/B2: 3.21635  Sterimol/B3: 6.965
  Sterimol/B4: 10.3141  Sterimol/L: 13.5358 
 
 Surface and Volume Properties
  Accessible surface: 598.37  Positive charged surface: 372.982  Negative charged surface: 192.063  Volume: 349.125
  Hydrophobic surface: 428.839  Hydrophilic surface: 169.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00391263
ASINEX-ZINC04873554