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PUBCHEM-ZINC04238052

 MMsINC code: MMs03105761
Type: Neutral
Formula: C15H23N3OS
SMILES:   s1ccnc1CN1CC2(CCC1)CCN(CC2)C(=O)C
InChI:   InChI=1/C15H23N3OS/c1-13(19)18-8-4-15(5-9-18)3-2-7-17(12-15)11-14-16-6-10-20-14/h6,10H,2-5,7-9,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -1.08737  SlogP: 2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115332  Sterimol/B1: 3.33299  Sterimol/B2: 3.56861  Sterimol/B3: 4.57536
  Sterimol/B4: 4.67485  Sterimol/L: 16.2781 
 
 Surface and Volume Properties
  Accessible surface: 513.609  Positive charged surface: 367.425  Negative charged surface: 146.184  Volume: 288
  Hydrophobic surface: 456.009  Hydrophilic surface: 57.6
 
 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


MMs03105762
PUBCHEM-ZINC04238052