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CHEMBRIDGE-ZINC04702184

 MMsINC code: MMs00778450
Type: Ionized
Formula: C24H24ClN2O+
SMILES:   Clc1cc(C)c(NC(=O)c2ccc(cc2)C[NH+]2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C24H23ClN2O/c1-17-14-22(25)10-11-23(17)26-24(28)20-8-6-18(7-9-20)15-27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.922 g/mol  logS: -6.04846  SlogP: 4.57469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512241  Sterimol/B1: 3.12549  Sterimol/B2: 3.81092  Sterimol/B3: 4.33401
  Sterimol/B4: 7.00167  Sterimol/L: 19.749 
 
 Surface and Volume Properties
  Accessible surface: 686.246  Positive charged surface: 393.162  Negative charged surface: 293.084  Volume: 392.125
  Hydrophobic surface: 632.076  Hydrophilic surface: 54.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00778449
CHEMBRIDGE-ZINC04702184