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PUBCHEM-ZINC04675713

 MMsINC code: MMs03152620
Type: Ionized
Formula: C20H20ClN2O+
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C20H19ClN2O/c21-19-7-3-17(4-8-19)15-24-20-9-5-16(6-10-20)12-23-14-18-2-1-11-22-13-18/h1-11,13,23H,12,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.846 g/mol  logS: -4.16332  SlogP: 4.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500791  Sterimol/B1: 2.42807  Sterimol/B2: 3.02347  Sterimol/B3: 5.02604
  Sterimol/B4: 6.08152  Sterimol/L: 20.2656 
 
 Surface and Volume Properties
  Accessible surface: 647.291  Positive charged surface: 387.505  Negative charged surface: 259.787  Volume: 342.125
  Hydrophobic surface: 591.661  Hydrophilic surface: 55.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03152619
PUBCHEM-ZINC04675713