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PUBCHEM-ZINC03740815

 MMsINC code: MMs03066535
Type: Ionized
Formula: C23H24ClN2O+
SMILES:   Clc1c2[nH]c(-c3ccc4c(cccc4)c3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C23H23ClN2O/c1-27-23-16-8-3-2-7-15(16)12-13-19(23)21-17(9-4-5-14-25)18-10-6-11-20(24)22(18)26-21/h2-3,6-8,10-13,26H,4-5,9,14,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.911 g/mol  logS: -6.83805  SlogP: 5.21467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798259  Sterimol/B1: 2.01563  Sterimol/B2: 5.6823  Sterimol/B3: 5.73083
  Sterimol/B4: 7.81658  Sterimol/L: 15.3333 
 
 Surface and Volume Properties
  Accessible surface: 666.803  Positive charged surface: 422.03  Negative charged surface: 229.458  Volume: 377.5
  Hydrophobic surface: 567.058  Hydrophilic surface: 99.745
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03066534
PUBCHEM-ZINC03740815