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CHEMBRIDGE-ZINC04868046

 MMsINC code: MMs00806181
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(C)C)C(=O)CC(C)(C)C
InChI:   InChI=1/C18H24ClN3O2/c1-12(2)22(16(23)10-18(3,4)5)11-15-20-17(21-24-15)13-6-8-14(19)9-7-13/h6-9,12H,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -6.36737  SlogP: 4.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966001  Sterimol/B1: 2.54492  Sterimol/B2: 2.58201  Sterimol/B3: 5.12038
  Sterimol/B4: 8.24482  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 610.568  Positive charged surface: 345.561  Negative charged surface: 265.007  Volume: 340.375
  Hydrophobic surface: 465.136  Hydrophilic surface: 145.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.