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PUBCHEM-ZINC03687781

 MMsINC code: MMs03042281
Type: Ionized
Formula: C21H21FN3+
SMILES:   Fc1c2[nH]c(-c3c4c(nccc4)ccc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C21H20FN3/c22-18-10-3-7-17-16(6-1-2-12-23)20(25-21(17)18)15-8-4-11-19-14(15)9-5-13-24-19/h3-5,7-11,13,25H,1-2,6,12,23H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.418 g/mol  logS: -5.05902  SlogP: 4.08677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252101  Sterimol/B1: 3.8999  Sterimol/B2: 4.38255  Sterimol/B3: 5.62556
  Sterimol/B4: 7.91125  Sterimol/L: 13.8836 
 
 Surface and Volume Properties
  Accessible surface: 595.841  Positive charged surface: 410.104  Negative charged surface: 179.772  Volume: 333.25
  Hydrophobic surface: 474.332  Hydrophilic surface: 121.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03042280
PUBCHEM-ZINC03687781