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CHEMDIV-ZINC03907673

 MMsINC code: MMs00919740
Type: Ionized
Formula: C16H19ClN3O3+
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C16H18ClN3O3/c17-13-3-1-12(2-4-13)15-11-14(19-23-15)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.799 g/mol  logS: -3.62473  SlogP: 0.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206302  Sterimol/B1: 2.47551  Sterimol/B2: 2.93082  Sterimol/B3: 3.57727
  Sterimol/B4: 4.96708  Sterimol/L: 20.5714 
 
 Surface and Volume Properties
  Accessible surface: 596.875  Positive charged surface: 374.569  Negative charged surface: 222.306  Volume: 309.75
  Hydrophobic surface: 479.457  Hydrophilic surface: 117.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00919739
CHEMDIV-ZINC03907673