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PUBCHEM-ZINC03736310

 MMsINC code: MMs03063802
Type: Ionized
Formula: C18H18FN2+
SMILES:   Fc1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H17FN2/c1-11-5-6-16-15(9-11)14-7-8-20-17(18(14)21-16)12-3-2-4-13(19)10-12/h2-6,9-10,17,20-21H,7-8H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.354 g/mol  logS: -4.26448  SlogP: 2.91979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896159  Sterimol/B1: 3.83187  Sterimol/B2: 3.88469  Sterimol/B3: 4.00526
  Sterimol/B4: 6.05539  Sterimol/L: 14.9447 
 
 Surface and Volume Properties
  Accessible surface: 522.742  Positive charged surface: 334.127  Negative charged surface: 182.175  Volume: 281.875
  Hydrophobic surface: 468.385  Hydrophilic surface: 54.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03063801
PUBCHEM-ZINC03736310