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PUBCHEM-ZINC06045341

 MMsINC code: MMs03511851
Type: Ionized
Formula: C17H19FN3+
SMILES:   Fc1c2[nH]c(-c3cccnc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C17H18FN3/c18-15-8-3-7-14-13(6-1-2-9-19)16(21-17(14)15)12-5-4-10-20-11-12/h3-5,7-8,10-11,21H,1-2,6,9,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.358 g/mol  logS: -3.21234  SlogP: 2.93357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104921  Sterimol/B1: 2.5623  Sterimol/B2: 3.40897  Sterimol/B3: 3.69232
  Sterimol/B4: 10.466  Sterimol/L: 13.9403 
 
 Surface and Volume Properties
  Accessible surface: 540.169  Positive charged surface: 381.33  Negative charged surface: 154.117  Volume: 286.25
  Hydrophobic surface: 421.239  Hydrophilic surface: 118.93
 
 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:


MMs03511850
PUBCHEM-ZINC06045341