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ENAMINE-ZINC05688261

 MMsINC code: MMs01633090
Type: Tautomer
Formula: C22H28ClN3O3
SMILES:   Clc1ccc(OCCN(CC(=O)N2CCN(CC2)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C22H28ClN3O3/c1-24(15-16-29-21-7-3-18(23)4-8-21)17-22(27)26-13-11-25(12-14-26)19-5-9-20(28-2)10-6-19/h3-10H,11-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -4.05499  SlogP: 3.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443809  Sterimol/B1: 2.26687  Sterimol/B2: 3.86822  Sterimol/B3: 3.92814
  Sterimol/B4: 5.57253  Sterimol/L: 24.663 
 
 Surface and Volume Properties
  Accessible surface: 724.992  Positive charged surface: 501.445  Negative charged surface: 223.547  Volume: 402.125
  Hydrophobic surface: 672.839  Hydrophilic surface: 52.153
 
 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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Parent related molecule:


MMs01633089
ENAMINE-ZINC05688261