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NCID-ZINC04613222

 MMsINC code: MMs02392022
Type: Neutral
Formula: C23H27FN+
SMILES:   Fc1ccc(cc1)\C(=C\C[NH+]1CC2CC(CC2)CC1)\c1ccccc1
InChI:   InChI=1/C23H26FN/c24-22-10-8-21(9-11-22)23(20-4-2-1-3-5-20)13-15-25-14-12-18-6-7-19(16-18)17-25/h1-5,8-11,13,18-19H,6-7,12,14-17H2/p+1/b23-13-/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.474 g/mol  logS: -5.3811  SlogP: 3.77959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142039  Sterimol/B1: 2.4493  Sterimol/B2: 3.59031  Sterimol/B3: 4.37564
  Sterimol/B4: 9.94569  Sterimol/L: 15.059 
 
 Surface and Volume Properties
  Accessible surface: 602.862  Positive charged surface: 400.204  Negative charged surface: 202.658  Volume: 358.75
  Hydrophobic surface: 587.033  Hydrophilic surface: 15.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02392023
NCID-ZINC04613222