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PUBCHEM-ZINC03726611

 MMsINC code: MMs03058665
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccccc1OC)C
InChI:   InChI=1/C17H22N2OS/c1-13-11-16(21-12-13)17(19-9-7-18-8-10-19)14-5-3-4-6-15(14)20-2/h3-6,11-12,17-18H,7-10H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -2.93314  SlogP: 1.73812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324519  Sterimol/B1: 2.50373  Sterimol/B2: 4.66052  Sterimol/B3: 5.06545
  Sterimol/B4: 9.46765  Sterimol/L: 12.7151 
 
 Surface and Volume Properties
  Accessible surface: 554.467  Positive charged surface: 408.987  Negative charged surface: 145.48  Volume: 312.625
  Hydrophobic surface: 512.711  Hydrophilic surface: 41.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03058664
PUBCHEM-ZINC03726611