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OAKWOOD-ZINC02510952

 MMsINC code: MMs02543939
Type: Tautomer
Formula: C18H22FN4+3
SMILES:   Fc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C18H19FN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -3.17286  SlogP: -0.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201774  Sterimol/B1: 2.53385  Sterimol/B2: 3.56382  Sterimol/B3: 4.17834
  Sterimol/B4: 10.4961  Sterimol/L: 12.6035 
 
 Surface and Volume Properties
  Accessible surface: 557.886  Positive charged surface: 409.59  Negative charged surface: 148.296  Volume: 313.375
  Hydrophobic surface: 442.886  Hydrophilic surface: 115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02543938
OAKWOOD-ZINC02510952