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PUBCHEM-ZINC03729290

 MMsINC code: MMs03060290
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1cc(cc1C(N1CCNCC1)c1cc(OCC)ccc1)C
InChI:   InChI=1/C18H24N2OS/c1-3-21-16-6-4-5-15(12-16)18(17-11-14(2)13-22-17)20-9-7-19-8-10-20/h4-6,11-13,18-19H,3,7-10H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.28474  SlogP: 3.54532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11816  Sterimol/B1: 2.41328  Sterimol/B2: 5.43498  Sterimol/B3: 6.08557
  Sterimol/B4: 6.98432  Sterimol/L: 15.3689 
 
 Surface and Volume Properties
  Accessible surface: 584.114  Positive charged surface: 416.147  Negative charged surface: 167.967  Volume: 324.75
  Hydrophobic surface: 520.985  Hydrophilic surface: 63.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03060291
PUBCHEM-ZINC03729290