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AURORAFEINCHEMIE-ZINC04826528

 MMsINC code: MMs00471299
Type: Neutral
Formula: C20H22ClNO
SMILES:   Clc1ccccc1C(O)(C1C2CCN(C1)CC2)c1ccccc1
InChI:   InChI=1/C20H22ClNO/c21-19-9-5-4-8-17(19)20(23,16-6-2-1-3-7-16)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,23H,10-14H2/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.855 g/mol  logS: -4.40986  SlogP: 4.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304481  Sterimol/B1: 2.27877  Sterimol/B2: 3.85582  Sterimol/B3: 4.38336
  Sterimol/B4: 9.0847  Sterimol/L: 12.0965 
 
 Surface and Volume Properties
  Accessible surface: 509.653  Positive charged surface: 331.573  Negative charged surface: 178.08  Volume: 314.875
  Hydrophobic surface: 492.324  Hydrophilic surface: 17.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00471300
AURORAFEINCHEMIE-ZINC04826528