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PUBCHEM-ZINC03736881

 MMsINC code: MMs03064263
Type: Neutral
Formula: C23H21Cl2NO2
SMILES:   Clc1cc(Cl)cc(C2NCCc3c2ccc(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/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.332 g/mol  logS: -6.41439  SlogP: 6.17797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123938  Sterimol/B1: 2.56224  Sterimol/B2: 3.78818  Sterimol/B3: 7.69702
  Sterimol/B4: 8.55599  Sterimol/L: 17.4067 
 
 Surface and Volume Properties
  Accessible surface: 669.935  Positive charged surface: 369.717  Negative charged surface: 300.218  Volume: 380.375
  Hydrophobic surface: 632.073  Hydrophilic surface: 37.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03064264
PUBCHEM-ZINC03736881