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PUBCHEM-ZINC03730652

 MMsINC code: MMs03060901
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)c1ccccc1OC
InChI:   InChI=1/C17H22N2OS/c1-13-7-12-21-17(13)16(19-10-8-18-9-11-19)14-5-3-4-6-15(14)20-2/h3-7,12,16,18H,8-11H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9843 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: 0.398693  Sterimol/B1: 3.42555  Sterimol/B2: 3.70844  Sterimol/B3: 6.47664
  Sterimol/B4: 7.57562  Sterimol/L: 11.6978 
 
 Surface and Volume Properties
  Accessible surface: 536.117  Positive charged surface: 383.345  Negative charged surface: 152.772  Volume: 311
  Hydrophobic surface: 496.306  Hydrophilic surface: 39.811
 
 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:


MMs03060900
PUBCHEM-ZINC03730652