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CHEMDIV-ZINC03907673

 MMsINC code: MMs00919739
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -3.64912  SlogP: 2.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014929  Sterimol/B1: 2.45172  Sterimol/B2: 2.95031  Sterimol/B3: 3.29826
  Sterimol/B4: 4.93671  Sterimol/L: 20.9905 
 
 Surface and Volume Properties
  Accessible surface: 589.93  Positive charged surface: 363.554  Negative charged surface: 226.376  Volume: 304.375
  Hydrophobic surface: 494.97  Hydrophilic surface: 94.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00919740
CHEMDIV-ZINC03907673