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PUBCHEM-ZINC03736721

 MMsINC code: MMs03064155
Type: Neutral
Formula: C20H20Cl2N2O2
SMILES:   Clc1cc(Cl)cc(C2NCCc3c2[nH]c2c3cc(OCC)cc2)c1OC
InChI:   InChI=1/C20H20Cl2N2O2/c1-3-26-12-4-5-17-14(10-12)13-6-7-23-18(19(13)24-17)15-8-11(21)9-16(22)20(15)25-2/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.298 g/mol  logS: -5.41652  SlogP: 5.21257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115808  Sterimol/B1: 5.20109  Sterimol/B2: 5.22222  Sterimol/B3: 5.79849
  Sterimol/B4: 6.06239  Sterimol/L: 16.6 
 
 Surface and Volume Properties
  Accessible surface: 633.686  Positive charged surface: 366.882  Negative charged surface: 260.863  Volume: 354.125
  Hydrophobic surface: 575.807  Hydrophilic surface: 57.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03064156
PUBCHEM-ZINC03736721