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ASINEX-ZINC04942955

 MMsINC code: MMs00407402
Type: Neutral
Formula: C16H21ClN2O3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCNCCO
InChI:   InChI=1/C16H21ClN2O3/c1-21-16-4-2-12(10-14(16)17)15-5-3-13(22-15)11-19-7-6-18-8-9-20/h2-5,10,18-20H,6-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.808 g/mol  logS: -3.6212  SlogP: 2.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278796  Sterimol/B1: 2.15858  Sterimol/B2: 3.53497  Sterimol/B3: 3.6831
  Sterimol/B4: 7.47707  Sterimol/L: 20.6513 
 
 Surface and Volume Properties
  Accessible surface: 634.445  Positive charged surface: 440.629  Negative charged surface: 193.816  Volume: 310.125
  Hydrophobic surface: 528.527  Hydrophilic surface: 105.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00407403
ASINEX-ZINC04942955