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PUBCHEM-ZINC03736881

 MMsINC code: MMs03064264
Type: Ionized
Formula: C23H22Cl2NO2+
SMILES:   Clc1cc(Cl)cc(C2[NH2+]CCc3c2ccc(OCc2ccccc2)c3)c1OC
InChI:   InChI=1/C23H21Cl2NO2/c1-27-23-20(12-17(24)13-21(23)25)22-19-8-7-18(11-16(19)9-10-26-22)28-14-15-5-3-2-4-6-15/h2-8,11-13,22,26H,9-10,14H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1328 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: 0.0894224  Sterimol/B1: 2.24265  Sterimol/B2: 4.78686  Sterimol/B3: 5.98093
  Sterimol/B4: 7.82251  Sterimol/L: 19.5847 
 
 Surface and Volume Properties
  Accessible surface: 686.791  Positive charged surface: 390.968  Negative charged surface: 295.823  Volume: 389.125
  Hydrophobic surface: 639.174  Hydrophilic surface: 47.617
 
 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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Parent related molecule:


MMs03064263
PUBCHEM-ZINC03736881