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CHEMDIV-ZINC02374614

 MMsINC code: MMs00874713
Type: Ionized
Formula: C21H23FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(Cc1ccccc1)c1occc1
InChI:   InChI=1/C21H22FNO/c22-20-10-8-18(9-11-20)16-23-13-12-19(21-7-4-14-24-21)15-17-5-2-1-3-6-17/h1-11,14,19,23H,12-13,15-16H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.419 g/mol  logS: -4.88261  SlogP: 4.16507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515603  Sterimol/B1: 3.29991  Sterimol/B2: 3.35288  Sterimol/B3: 3.73656
  Sterimol/B4: 6.94942  Sterimol/L: 19.0054 
 
 Surface and Volume Properties
  Accessible surface: 621.414  Positive charged surface: 374.782  Negative charged surface: 246.632  Volume: 337.625
  Hydrophobic surface: 586.694  Hydrophilic surface: 34.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00874712
CHEMDIV-ZINC02374614