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CHEMDIV-ZINC03908230

 MMsINC code: MMs00920041
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C17H20ClN3O3/c18-14-4-1-3-13(11-14)16-12-15(20-24-16)17(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12H,2,5-10H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -3.85089  SlogP: 2.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139391  Sterimol/B1: 2.47581  Sterimol/B2: 2.84699  Sterimol/B3: 3.50615
  Sterimol/B4: 5.8519  Sterimol/L: 21.0858 
 
 Surface and Volume Properties
  Accessible surface: 622.423  Positive charged surface: 392.18  Negative charged surface: 230.243  Volume: 319
  Hydrophobic surface: 527.865  Hydrophilic surface: 94.558
 
 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


MMs00920042
CHEMDIV-ZINC03908230