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PUBCHEM-ZINC00007258

 MMsINC code: MMs02626291
Type: Ionized
Formula: C18H20FN6+
SMILES:   Fc1ccc(cc1)-c1ncn(c1-c1nc(ncc1)N)C1CC[NH2+]CC1
InChI:   InChI=1/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.90851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.398 g/mol  logS: -4.45766  SlogP: 1.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158029  Sterimol/B1: 2.65569  Sterimol/B2: 3.22608  Sterimol/B3: 4.90206
  Sterimol/B4: 7.94078  Sterimol/L: 15.6383 
 
 Surface and Volume Properties
  Accessible surface: 584.231  Positive charged surface: 431.228  Negative charged surface: 153.003  Volume: 320.75
  Hydrophobic surface: 413.055  Hydrophilic surface: 171.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02626290
PUBCHEM-ZINC00007258