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CHEMBRIDGE-ZINC04701994

 MMsINC code: MMs00778284
Type: Ionized
Formula: C24H24ClN2O+
SMILES:   Clc1cccc(NC(=O)c2ccc(cc2)C[NH+]2CCc3c(C2)cccc3)c1C
InChI:   InChI=1/C24H23ClN2O/c1-17-22(25)7-4-8-23(17)26-24(28)20-11-9-18(10-12-20)15-27-14-13-19-5-2-3-6-21(19)16-27/h2-12H,13-16H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5675 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: 0.0610845  Sterimol/B1: 2.16937  Sterimol/B2: 3.24105  Sterimol/B3: 5.90456
  Sterimol/B4: 6.65248  Sterimol/L: 20.1499 
 
 Surface and Volume Properties
  Accessible surface: 678.693  Positive charged surface: 390.457  Negative charged surface: 288.236  Volume: 391.625
  Hydrophobic surface: 627.542  Hydrophilic surface: 51.151
 
 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:


MMs00778283
CHEMBRIDGE-ZINC04701994