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PUBCHEM-ZINC03726834

 MMsINC code: MMs03058822
Type: Neutral
Formula: C17H22N2S
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccccc1C)C
InChI:   InChI=1/C17H22N2S/c1-13-11-16(20-12-13)17(19-9-7-18-8-10-19)15-6-4-3-5-14(15)2/h3-6,11-12,17-18H,7-10H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.443 g/mol  logS: -3.38107  SlogP: 3.45504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211012  Sterimol/B1: 2.16179  Sterimol/B2: 4.4777  Sterimol/B3: 5.82334
  Sterimol/B4: 7.49016  Sterimol/L: 12.8321 
 
 Surface and Volume Properties
  Accessible surface: 515.223  Positive charged surface: 351.602  Negative charged surface: 163.622  Volume: 293.875
  Hydrophobic surface: 483.255  Hydrophilic surface: 31.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058823
PUBCHEM-ZINC03726834