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PUBCHEM-ZINC03604159

 MMsINC code: MMs03019911
Type: Ionized
Formula: C20H24ClN2O3+
SMILES:   ClC1(c2c(N=C1)cccc2OCC(O)C[NH2+]CCOc1ccccc1)C
InChI:   InChI=1/C20H23ClN2O3/c1-20(21)14-23-17-8-5-9-18(19(17)20)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,14-15,22,24H,10-13H2,1H3/p+1/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -4.19172  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426353  Sterimol/B1: 2.54756  Sterimol/B2: 2.88055  Sterimol/B3: 4.60723
  Sterimol/B4: 7.26165  Sterimol/L: 19.2953 
 
 Surface and Volume Properties
  Accessible surface: 665.008  Positive charged surface: 430.155  Negative charged surface: 234.853  Volume: 362.875
  Hydrophobic surface: 518.212  Hydrophilic surface: 146.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03019910
PUBCHEM-ZINC03604159