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PUBCHEM-ZINC06228748

 MMsINC code: MMs03623806
Type: Ionized
Formula: C22H26ClN2O3+
SMILES:   Clc1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H25ClN2O3/c1-28-22(27)20(16-7-3-2-4-8-16)24-21(26)17-11-13-25(14-12-17)15-18-9-5-6-10-19(18)23/h2-10,17,20H,11-15H2,1H3,(H,24,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.914 g/mol  logS: -4.62373  SlogP: 2.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699757  Sterimol/B1: 2.448  Sterimol/B2: 3.88929  Sterimol/B3: 4.38661
  Sterimol/B4: 8.71235  Sterimol/L: 17.7539 
 
 Surface and Volume Properties
  Accessible surface: 702.329  Positive charged surface: 443.662  Negative charged surface: 258.667  Volume: 392.625
  Hydrophobic surface: 625.87  Hydrophilic surface: 76.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03623805
PUBCHEM-ZINC06228748