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AURORAFEINCHEMIE-ZINC00499786

 MMsINC code: MMs00447156
Type: Neutral
Formula: C20H22ClNO
SMILES:   Clc1ccc(cc1)C(O)(C1C2CCN(C1)CC2)c1ccccc1
InChI:   InChI=1/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=303.963 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: 0.274355  Sterimol/B1: 2.34643  Sterimol/B2: 3.34075  Sterimol/B3: 5.04403
  Sterimol/B4: 8.46566  Sterimol/L: 13.274 
 
 Surface and Volume Properties
  Accessible surface: 509.191  Positive charged surface: 315.694  Negative charged surface: 193.497  Volume: 309.625
  Hydrophobic surface: 474.796  Hydrophilic surface: 34.395
 
 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


MMs00447157
AURORAFEINCHEMIE-ZINC00499786