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PUBCHEM-ZINC03686955

 MMsINC code: MMs03041737
Type: Ionized
Formula: C19H21Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C19H20Cl2N2O/c1-24-13-6-8-18-16(11-13)14(4-2-3-9-22)19(23-18)15-7-5-12(20)10-17(15)21/h5-8,10-11,23H,2-4,9,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.296 g/mol  logS: -5.69446  SlogP: 4.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908864  Sterimol/B1: 3.74241  Sterimol/B2: 4.74817  Sterimol/B3: 5.2253
  Sterimol/B4: 7.6714  Sterimol/L: 15.7767 
 
 Surface and Volume Properties
  Accessible surface: 630.473  Positive charged surface: 395.932  Negative charged surface: 229.965  Volume: 344.25
  Hydrophobic surface: 520.964  Hydrophilic surface: 109.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03041736
PUBCHEM-ZINC03686955