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CHEMDIV-ZINC06744408

 MMsINC code: MMs01008674
Type: Neutral
Formula: C22H28ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C22H28ClNO/c1-2-22(25,19-11-13-20(23)14-12-19)21(18-9-5-3-6-10-18)17-24-15-7-4-8-16-24/h3,5-6,9-14,21,25H,2,4,7-8,15-17H2,1H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.925 g/mol  logS: -4.77514  SlogP: 5.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183773  Sterimol/B1: 2.48894  Sterimol/B2: 3.63124  Sterimol/B3: 4.44419
  Sterimol/B4: 9.47812  Sterimol/L: 15.6983 
 
 Surface and Volume Properties
  Accessible surface: 581.341  Positive charged surface: 372.633  Negative charged surface: 208.708  Volume: 363.25
  Hydrophobic surface: 545.054  Hydrophilic surface: 36.287
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01008675
CHEMDIV-ZINC06744408