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CHEMBRIDGE-ZINC02835365

 MMsINC code: MMs00722580
Type: Ionized
Formula: C17H28N3OS+
SMILES:   S=C(Nc1ccc(cc1)CCCC)NCC[NH+]1CCOCC1
InChI:   InChI=1/C17H27N3OS/c1-2-3-4-15-5-7-16(8-6-15)19-17(22)18-9-10-20-11-13-21-14-12-20/h5-8H,2-4,9-14H2,1H3,(H2,18,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -4.82939  SlogP: 1.23067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031014  Sterimol/B1: 2.40677  Sterimol/B2: 2.51193  Sterimol/B3: 4.92877
  Sterimol/B4: 6.05742  Sterimol/L: 21.6946 
 
 Surface and Volume Properties
  Accessible surface: 648.418  Positive charged surface: 481.625  Negative charged surface: 166.793  Volume: 340.375
  Hydrophobic surface: 495.449  Hydrophilic surface: 152.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00722579
CHEMBRIDGE-ZINC02835365