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ASINEX-ZINC04700215

 MMsINC code: MMs00361682
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C21H25ClN2O3/c1-3-27-20-13-16(7-8-19(20)26-2)15-23-9-11-24(12-10-23)21(25)17-5-4-6-18(22)14-17/h4-8,13-14H,3,9-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -4.40191  SlogP: 3.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107583  Sterimol/B1: 2.99678  Sterimol/B2: 3.41163  Sterimol/B3: 6.26873
  Sterimol/B4: 7.68967  Sterimol/L: 17.6287 
 
 Surface and Volume Properties
  Accessible surface: 679.624  Positive charged surface: 455.259  Negative charged surface: 224.365  Volume: 373.5
  Hydrophobic surface: 601.225  Hydrophilic surface: 78.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00361683
ASINEX-ZINC04700215