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ASINEX-ZINC04498194

 MMsINC code: MMs00343434
Type: Neutral
Formula: C17H24ClN3O3
SMILES:   Clc1ccccc1C(=O)NCCNC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H24ClN3O3/c1-2-24-17(23)21-11-7-13(8-12-21)19-9-10-20-16(22)14-5-3-4-6-15(14)18/h3-6,13,19H,2,7-12H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.85 g/mol  logS: -3.05523  SlogP: 2.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393529  Sterimol/B1: 2.18919  Sterimol/B2: 3.38473  Sterimol/B3: 4.64763
  Sterimol/B4: 6.87457  Sterimol/L: 20.7482 
 
 Surface and Volume Properties
  Accessible surface: 652.609  Positive charged surface: 440.772  Negative charged surface: 211.837  Volume: 337.375
  Hydrophobic surface: 544.973  Hydrophilic surface: 107.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00343435
ASINEX-ZINC04498194