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PUBCHEM-ZINC03723419

 MMsINC code: MMs03057225
Type: Ionized
Formula: C25H29FN2O+2
SMILES:   Fc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H27FN2O/c26-23-9-4-8-22(18-23)25(28-16-5-14-27-15-17-28)21-10-12-24(13-11-21)29-19-20-6-2-1-3-7-20/h1-4,6-13,18,25,27H,5,14-17,19H2/p+2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.518 g/mol  logS: -5.20626  SlogP: 2.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775047  Sterimol/B1: 4.12967  Sterimol/B2: 4.45901  Sterimol/B3: 5.09718
  Sterimol/B4: 7.38486  Sterimol/L: 18.6588 
 
 Surface and Volume Properties
  Accessible surface: 701.32  Positive charged surface: 470.477  Negative charged surface: 230.843  Volume: 404.625
  Hydrophobic surface: 633.641  Hydrophilic surface: 67.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03057224
PUBCHEM-ZINC03723419