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PUBCHEM-ZINC03736721

 MMsINC code: MMs03064156
Type: Ionized
Formula: C20H21Cl2N2O2+
SMILES:   Clc1cc(Cl)cc(C2[NH2+]CCc3c2[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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.306 g/mol  logS: -5.39213  SlogP: 4.18637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797952  Sterimol/B1: 3.89811  Sterimol/B2: 4.72698  Sterimol/B3: 5.4027
  Sterimol/B4: 5.50781  Sterimol/L: 18.107 
 
 Surface and Volume Properties
  Accessible surface: 638.352  Positive charged surface: 391.981  Negative charged surface: 240.951  Volume: 358.875
  Hydrophobic surface: 555.05  Hydrophilic surface: 83.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064155
PUBCHEM-ZINC03736721