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ASINEX-ZINC00783075

 MMsINC code: MMs00162017
Type: Neutral
Formula: C20H23ClN2O3
SMILES:   Clc1cc(ccc1)CN1CCN(CC1)C(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C20H23ClN2O3/c1-25-18-8-4-7-17(19(18)26-2)20(24)23-11-9-22(10-12-23)14-15-5-3-6-16(21)13-15/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.868 g/mol  logS: -4.0747  SlogP: 3.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120396  Sterimol/B1: 3.23801  Sterimol/B2: 4.43939  Sterimol/B3: 5.02629
  Sterimol/B4: 6.83742  Sterimol/L: 16.7827 
 
 Surface and Volume Properties
  Accessible surface: 631.433  Positive charged surface: 425.515  Negative charged surface: 205.918  Volume: 356.25
  Hydrophobic surface: 582.601  Hydrophilic surface: 48.832
 
 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


MMs00162018
ASINEX-ZINC00783075