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CHEMDIV-ZINC06913541

 MMsINC code: MMs01060147
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC(C)c2ccccc2)c(C)c1C
InChI:   InChI=1/C26H25ClN2O/c1-17-19(3)29(16-20-9-12-23(27)13-10-20)25-14-11-22(15-24(17)25)26(30)28-18(2)21-7-5-4-6-8-21/h4-15,18H,16H2,1-3H3,(H,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.952 g/mol  logS: -6.78608  SlogP: 6.81274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056827  Sterimol/B1: 2.32009  Sterimol/B2: 3.33729  Sterimol/B3: 4.86765
  Sterimol/B4: 10.6288  Sterimol/L: 17.5798 
 
 Surface and Volume Properties
  Accessible surface: 712.977  Positive charged surface: 365.388  Negative charged surface: 341.783  Volume: 416.125
  Hydrophobic surface: 644.757  Hydrophilic surface: 68.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.