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AURORAFEINCHEMIE-ZINC00499789

 MMsINC code: MMs00447162
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.974 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: 0.326318  Sterimol/B1: 2.14834  Sterimol/B2: 3.60111  Sterimol/B3: 4.28397
  Sterimol/B4: 10.3026  Sterimol/L: 12.0971 
 
 Surface and Volume Properties
  Accessible surface: 526.904  Positive charged surface: 320.744  Negative charged surface: 206.161  Volume: 317.25
  Hydrophobic surface: 510.819  Hydrophilic surface: 16.085
 
 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


MMs00447163
AURORAFEINCHEMIE-ZINC00499789