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COMGENEX-ZINC04376060

 MMsINC code: MMs01134035
Type: Tautomer
Formula: C18H26FN3+2
SMILES:   Fc1ccccc1C[NH2+]CCCCCCNc1[nH+]cccc1
InChI:   InChI=1/C18H24FN3/c19-17-10-4-3-9-16(17)15-20-12-6-1-2-7-13-21-18-11-5-8-14-22-18/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2,(H,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.425 g/mol  logS: -2.82258  SlogP: 2.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141247  Sterimol/B1: 2.097  Sterimol/B2: 3.57861  Sterimol/B3: 3.63062
  Sterimol/B4: 4.15173  Sterimol/L: 22.2694 
 
 Surface and Volume Properties
  Accessible surface: 637.196  Positive charged surface: 469.28  Negative charged surface: 167.916  Volume: 326.125
  Hydrophobic surface: 537.823  Hydrophilic surface: 99.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01134034
COMGENEX-ZINC04376060