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CHEMBRIDGE-ZINC02835365

 MMsINC code: MMs00722579
Type: Neutral
Formula: C17H27N3OS
SMILES:   S=C(Nc1ccc(cc1)CCCC)NCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.489 g/mol  logS: -4.85378  SlogP: 2.64777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031875  Sterimol/B1: 2.47353  Sterimol/B2: 3.80447  Sterimol/B3: 3.96654
  Sterimol/B4: 4.59119  Sterimol/L: 21.5953 
 
 Surface and Volume Properties
  Accessible surface: 624.034  Positive charged surface: 472.112  Negative charged surface: 151.922  Volume: 331.125
  Hydrophobic surface: 495.571  Hydrophilic surface: 128.463
 
 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


MMs00722580
CHEMBRIDGE-ZINC02835365