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PUBCHEM-ZINC06116378

 MMsINC code: MMs03545324
Type: Ionized
Formula: C20H26FN2+
SMILES:   Fc1ccc(cc1)C(CCC[NH+]1CCNCC1)c1ccccc1
InChI:   InChI=1/C20H25FN2/c21-19-10-8-18(9-11-19)20(17-5-2-1-3-6-17)7-4-14-23-15-12-22-13-16-23/h1-3,5-6,8-11,20,22H,4,7,12-16H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.44 g/mol  logS: -3.86362  SlogP: 2.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092119  Sterimol/B1: 2.53603  Sterimol/B2: 3.50779  Sterimol/B3: 4.22511
  Sterimol/B4: 8.43142  Sterimol/L: 16.3623 
 
 Surface and Volume Properties
  Accessible surface: 604.415  Positive charged surface: 424.686  Negative charged surface: 179.729  Volume: 334.875
  Hydrophobic surface: 553.048  Hydrophilic surface: 51.367
 
 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:


MMs03545323
PUBCHEM-ZINC06116378