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PUBCHEM-ZINC03728211

 MMsINC code: MMs03059735
Type: Ionized
Formula: C18H21ClFN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(F)ccc1OC
InChI:   InChI=1/C18H20ClFN2O/c1-23-17-7-6-15(20)12-16(17)18(22-10-8-21-9-11-22)13-2-4-14(19)5-3-13/h2-7,12,18,21H,8-11H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.83 g/mol  logS: -3.99527  SlogP: 2.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375627  Sterimol/B1: 2.51245  Sterimol/B2: 4.09848  Sterimol/B3: 7.62303
  Sterimol/B4: 9.1274  Sterimol/L: 11.9708 
 
 Surface and Volume Properties
  Accessible surface: 567.609  Positive charged surface: 366.085  Negative charged surface: 201.524  Volume: 320
  Hydrophobic surface: 525.25  Hydrophilic surface: 42.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03059734
PUBCHEM-ZINC03728211