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CHEMBRIDGE-ZINC04983128

 MMsINC code: MMs00819128
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccccc1CN1CCN(CC1)c1ccc(NC(=O)c2occc2)cc1
InChI:   InChI=1/C22H22ClN3O2/c23-20-5-2-1-4-17(20)16-25-11-13-26(14-12-25)19-9-7-18(8-10-19)24-22(27)21-6-3-15-28-21/h1-10,15H,11-14,16H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.58277  SlogP: 4.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405702  Sterimol/B1: 2.24709  Sterimol/B2: 3.27813  Sterimol/B3: 4.71046
  Sterimol/B4: 6.18831  Sterimol/L: 21.1026 
 
 Surface and Volume Properties
  Accessible surface: 663.525  Positive charged surface: 384.839  Negative charged surface: 278.686  Volume: 375.875
  Hydrophobic surface: 589.185  Hydrophilic surface: 74.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00819129
CHEMBRIDGE-ZINC04983128