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PUBCHEM-ZINC03717910

 MMsINC code: MMs03055899
Type: Ionized
Formula: C18H26N2OS+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)c1cc(OCC)ccc1
InChI:   InChI=1/C18H24N2OS/c1-2-21-17-6-3-5-15(13-17)18(16-7-12-22-14-16)20-10-4-8-19-9-11-20/h3,5-7,12-14,18-19H,2,4,8-11H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.485 g/mol  logS: -3.12434  SlogP: 1.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131816  Sterimol/B1: 2.2841  Sterimol/B2: 3.94707  Sterimol/B3: 6.05475
  Sterimol/B4: 8.25803  Sterimol/L: 15.6793 
 
 Surface and Volume Properties
  Accessible surface: 586.738  Positive charged surface: 419.07  Negative charged surface: 167.668  Volume: 330
  Hydrophobic surface: 499.233  Hydrophilic surface: 87.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03055898
PUBCHEM-ZINC03717910