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PUBCHEM-ZINC05419610

 MMsINC code: MMs03263370
Type: Ionized
Formula: C20H22Cl2N3O2-
SMILES:   ClCCCN(CCCCl)c1cc(C)c(N=Nc2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C20H23Cl2N3O2/c1-15-14-16(25(12-4-10-21)13-5-11-22)8-9-18(15)23-24-19-7-3-2-6-17(19)20(26)27/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,26,27)/p-1/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.321 g/mol  logS: -5.52951  SlogP: 4.83812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383446  Sterimol/B1: 2.8628  Sterimol/B2: 3.56059  Sterimol/B3: 5.14113
  Sterimol/B4: 9.13062  Sterimol/L: 17.3926 
 
 Surface and Volume Properties
  Accessible surface: 685.766  Positive charged surface: 339.484  Negative charged surface: 346.281  Volume: 384
  Hydrophobic surface: 458.526  Hydrophilic surface: 227.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03263369
PUBCHEM-ZINC05419610