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ENAMINE-ZINC06861404

 MMsINC code: MMs01707295
Type: Neutral
Formula: C21H20ClNO
SMILES:   Clc1ccc(cc1)C(NCc1ccccc1OC)c1ccccc1
InChI:   InChI=1/C21H20ClNO/c1-24-20-10-6-5-9-18(20)15-23-21(16-7-3-2-4-8-16)17-11-13-19(22)14-12-17/h2-14,21,23H,15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.85 g/mol  logS: -5.44585  SlogP: 5.5897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158199  Sterimol/B1: 2.88567  Sterimol/B2: 4.47538  Sterimol/B3: 5.31821
  Sterimol/B4: 8.22602  Sterimol/L: 13.3783 
 
 Surface and Volume Properties
  Accessible surface: 611.064  Positive charged surface: 346.768  Negative charged surface: 264.296  Volume: 338.5
  Hydrophobic surface: 601.136  Hydrophilic surface: 9.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01707296
ENAMINE-ZINC06861404