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ASINEX-ZINC01338569

 MMsINC code: MMs00239180
Type: Neutral
Formula: C21H25FN5+
SMILES:   Fc1ccc(cc1)C[NH+](Cc1ccccc1)Cc1nnnn1C1CCCC1
InChI:   InChI=1/C21H24FN5/c22-19-12-10-18(11-13-19)15-26(14-17-6-2-1-3-7-17)16-21-23-24-25-27(21)20-8-4-5-9-20/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.464 g/mol  logS: -3.69505  SlogP: 3.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130589  Sterimol/B1: 2.097  Sterimol/B2: 3.6733  Sterimol/B3: 4.4106
  Sterimol/B4: 10.2616  Sterimol/L: 16.0138 
 
 Surface and Volume Properties
  Accessible surface: 650.692  Positive charged surface: 387.719  Negative charged surface: 230.168  Volume: 367.375
  Hydrophobic surface: 621.519  Hydrophilic surface: 29.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00239181
ASINEX-ZINC01338569