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PUBCHEM-ZINC03719733

 MMsINC code: MMs03056307
Type: Ionized
Formula: C23H22Cl2NO2+
SMILES:   Clc1c(cccc1Cl)C1[NH2+]CCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C23H21Cl2NO2/c1-27-20-12-16-10-11-26-23(17-8-5-9-19(24)22(17)25)18(16)13-21(20)28-14-15-6-3-2-4-7-15/h2-9,12-13,23,26H,10-11,14H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.34 g/mol  logS: -6.39  SlogP: 5.15177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890362  Sterimol/B1: 2.04007  Sterimol/B2: 4.3749  Sterimol/B3: 4.72704
  Sterimol/B4: 11.4364  Sterimol/L: 16.1044 
 
 Surface and Volume Properties
  Accessible surface: 673.29  Positive charged surface: 410.98  Negative charged surface: 262.31  Volume: 389.125
  Hydrophobic surface: 630.715  Hydrophilic surface: 42.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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MMs03056306
PUBCHEM-ZINC03719733