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PUBCHEM-ZINC03604159

 MMsINC code: MMs03019910
Type: Neutral
Formula: C20H23ClN2O3
SMILES:   ClC1(c2c(N=C1)cccc2OCC(O)CNCCOc1ccccc1)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/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.868 g/mol  logS: -4.21611  SlogP: 3.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351141  Sterimol/B1: 2.5043  Sterimol/B2: 3.27311  Sterimol/B3: 4.61574
  Sterimol/B4: 7.26644  Sterimol/L: 19.8146 
 
 Surface and Volume Properties
  Accessible surface: 674.511  Positive charged surface: 426.448  Negative charged surface: 248.062  Volume: 356.25
  Hydrophobic surface: 511.995  Hydrophilic surface: 162.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03019911
PUBCHEM-ZINC03604159