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PUBCHEM-ZINC05818783

 MMsINC code: MMs03397946
Type: Ionized
Formula: C15H18Cl2N3O+
SMILES:   Clc1cc(ccc1Cl)C(O)C[NH+]1CCc2n(cnc2C1)C
InChI:   InChI=1/C15H17Cl2N3O/c1-19-9-18-13-7-20(5-4-14(13)19)8-15(21)10-2-3-11(16)12(17)6-10/h2-3,6,9,15,21H,4-5,7-8H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.235 g/mol  logS: -3.25382  SlogP: 2.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542348  Sterimol/B1: 2.97806  Sterimol/B2: 3.21612  Sterimol/B3: 4.10138
  Sterimol/B4: 5.40009  Sterimol/L: 17.752 
 
 Surface and Volume Properties
  Accessible surface: 556.599  Positive charged surface: 354.075  Negative charged surface: 202.524  Volume: 297.375
  Hydrophobic surface: 480.594  Hydrophilic surface: 76.005
 
 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:


MMs03397945
PUBCHEM-ZINC05818783