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PUBCHEM-ZINC03738343

 MMsINC code: MMs03065300
Type: Ionized
Formula: C22H26ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OCCC(C)C)ccc1
InChI:   InChI=1/C22H25ClN2O/c1-14(2)9-11-26-17-5-3-4-15(12-17)21-22-18(8-10-24-21)19-13-16(23)6-7-20(19)25-22/h3-7,12-14,21,24-25H,8-11H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.916 g/mol  logS: -5.83967  SlogP: 4.55057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495154  Sterimol/B1: 2.39795  Sterimol/B2: 5.3071  Sterimol/B3: 5.89201
  Sterimol/B4: 5.97366  Sterimol/L: 20.9062 
 
 Surface and Volume Properties
  Accessible surface: 673.49  Positive charged surface: 442.205  Negative charged surface: 225.804  Volume: 370.375
  Hydrophobic surface: 576.073  Hydrophilic surface: 97.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065299
PUBCHEM-ZINC03738343