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CHEMBRIDGE-ZINC02881229

 MMsINC code: MMs00733972
Type: Neutral
Formula: C15H20ClN3O2
SMILES:   Clc1ccc(cc1)CC(=O)NCC(=O)N1CCN(CC1)C
InChI:   InChI=1/C15H20ClN3O2/c1-18-6-8-19(9-7-18)15(21)11-17-14(20)10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.797 g/mol  logS: -2.44008  SlogP: 0.77267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476446  Sterimol/B1: 2.80203  Sterimol/B2: 3.37031  Sterimol/B3: 3.90155
  Sterimol/B4: 5.37448  Sterimol/L: 18.9598 
 
 Surface and Volume Properties
  Accessible surface: 566.693  Positive charged surface: 389.838  Negative charged surface: 176.855  Volume: 293.125
  Hydrophobic surface: 487.689  Hydrophilic surface: 79.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00733973
CHEMBRIDGE-ZINC02881229