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PUBCHEM-ZINC05675884

 MMsINC code: MMs03344032
Type: Ionized
Formula: C16H19ClN3O2+
SMILES:   Clc1ccc(cc1)-c1noc(c1)CNC(=O)C[NH+]1CCCC1
InChI:   InChI=1/C16H18ClN3O2/c17-13-5-3-12(4-6-13)15-9-14(22-19-15)10-18-16(21)11-20-7-1-2-8-20/h3-6,9H,1-2,7-8,10-11H2,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.8 g/mol  logS: -3.88563  SlogP: 1.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511101  Sterimol/B1: 2.50935  Sterimol/B2: 3.21343  Sterimol/B3: 4.39307
  Sterimol/B4: 5.10239  Sterimol/L: 19.9601 
 
 Surface and Volume Properties
  Accessible surface: 587.291  Positive charged surface: 357.895  Negative charged surface: 229.396  Volume: 303
  Hydrophobic surface: 479.416  Hydrophilic surface: 107.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03344031
PUBCHEM-ZINC05675884