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PUBCHEM-ZINC00292124

 MMsINC code: MMs02650935
Type: Neutral
Formula: C17H22N2OS
SMILES:   s1ccc(C)c1CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C17H22N2OS/c1-14-7-12-21-17(14)13-18-8-10-19(11-9-18)15-5-3-4-6-16(15)20-2/h3-7,12H,8-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -3.14444  SlogP: 3.65372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11119  Sterimol/B1: 3.09687  Sterimol/B2: 3.90884  Sterimol/B3: 5.60249
  Sterimol/B4: 5.95265  Sterimol/L: 15.0083 
 
 Surface and Volume Properties
  Accessible surface: 560.155  Positive charged surface: 388.895  Negative charged surface: 171.26  Volume: 304
  Hydrophobic surface: 538.256  Hydrophilic surface: 21.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02650936
PUBCHEM-ZINC00292124