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PUBCHEM-ZINC04678105

 MMsINC code: MMs03153594
Type: Neutral
Formula: C22H28ClN3O2
SMILES:   Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1CCN(CC1)CC
InChI:   InChI=1/C22H28ClN3O2/c1-4-25-11-13-26(14-12-25)21-10-7-18(15-20(21)23)24-22(27)17-5-8-19(9-6-17)28-16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.938 g/mol  logS: -5.09531  SlogP: 4.5214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244853  Sterimol/B1: 2.23179  Sterimol/B2: 3.98044  Sterimol/B3: 4.74371
  Sterimol/B4: 5.01598  Sterimol/L: 23.574 
 
 Surface and Volume Properties
  Accessible surface: 709.977  Positive charged surface: 465.861  Negative charged surface: 244.117  Volume: 393
  Hydrophobic surface: 589.638  Hydrophilic surface: 120.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03153595
PUBCHEM-ZINC04678105