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CHEMBLOCK-ZINC01081664

 MMsINC code: MMs00515521
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1cc(OC(C(=O)Nc2ccccc2C(=O)N2CCN(CC2)C)C)ccc1
InChI:   InChI=1/C21H24ClN3O3/c1-15(28-17-7-5-6-16(22)14-17)20(26)23-19-9-4-3-8-18(19)21(27)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -4.58006  SlogP: 3.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738606  Sterimol/B1: 2.21389  Sterimol/B2: 5.31217  Sterimol/B3: 5.68589
  Sterimol/B4: 6.86143  Sterimol/L: 17.3499 
 
 Surface and Volume Properties
  Accessible surface: 674.857  Positive charged surface: 425.972  Negative charged surface: 248.885  Volume: 377.625
  Hydrophobic surface: 596.578  Hydrophilic surface: 78.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00515522
CHEMBLOCK-ZINC01081664