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PUBCHEM-ZINC03737493

 MMsINC code: MMs03064665
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1cc(OC)ccc1C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-17-7-9-20(22(26)14-17)24-25-19(11-12-27-24)21-13-18(8-10-23(21)28-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,27-28H,11-12,15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.12292  SlogP: 6.00587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502204  Sterimol/B1: 2.14114  Sterimol/B2: 3.76925  Sterimol/B3: 5.0434
  Sterimol/B4: 9.32737  Sterimol/L: 20.8501 
 
 Surface and Volume Properties
  Accessible surface: 701.757  Positive charged surface: 431.321  Negative charged surface: 265.146  Volume: 399.125
  Hydrophobic surface: 656.596  Hydrophilic surface: 45.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03064666
PUBCHEM-ZINC03737493