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PUBCHEM-ZINC03719734

 MMsINC code: MMs03056308
Type: Neutral
Formula: C23H21Cl2NO2
SMILES:   Clc1c(cccc1Cl)C1NCCc2c1cc(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/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.068 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: 0.113855  Sterimol/B1: 2.24686  Sterimol/B2: 2.95744  Sterimol/B3: 5.33254
  Sterimol/B4: 11.5736  Sterimol/L: 16.1775 
 
 Surface and Volume Properties
  Accessible surface: 651.688  Positive charged surface: 373.188  Negative charged surface: 278.5  Volume: 382.375
  Hydrophobic surface: 623.799  Hydrophilic surface: 27.889
 
 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


MMs03056309
PUBCHEM-ZINC03719734