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PUBCHEM-ZINC03736324

 MMsINC code: MMs03063830
Type: Ionized
Formula: C24H22FN2O+
SMILES:   Fc1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C24H21FN2O/c25-18-8-4-7-17(13-18)23-24-20(11-12-26-23)21-14-19(9-10-22(21)27-24)28-15-16-5-2-1-3-6-16/h1-10,13-14,23,26-27H,11-12,15H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.451 g/mol  logS: -5.60884  SlogP: 4.45677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566105  Sterimol/B1: 3.66611  Sterimol/B2: 4.16686  Sterimol/B3: 4.83738
  Sterimol/B4: 5.01534  Sterimol/L: 19.9408 
 
 Surface and Volume Properties
  Accessible surface: 665.928  Positive charged surface: 414.352  Negative charged surface: 245.895  Volume: 370.25
  Hydrophobic surface: 602.025  Hydrophilic surface: 63.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03063829
PUBCHEM-ZINC03736324