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PUBCHEM-ZINC03730762

 MMsINC code: MMs03060972
Type: Neutral
Formula: C17H22N2S
SMILES:   s1cc(cc1)C(N1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2S/c1-13-9-14(2)11-16(10-13)17(15-3-8-20-12-15)19-6-4-18-5-7-19/h3,8-12,17-18H,4-7H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.443 g/mol  logS: -3.5416  SlogP: 3.45504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294739  Sterimol/B1: 2.28021  Sterimol/B2: 3.18328  Sterimol/B3: 6.80622
  Sterimol/B4: 8.48176  Sterimol/L: 12.8309 
 
 Surface and Volume Properties
  Accessible surface: 534.9  Positive charged surface: 354.919  Negative charged surface: 179.98  Volume: 296.375
  Hydrophobic surface: 502.776  Hydrophilic surface: 32.124
 
 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


MMs03060973
PUBCHEM-ZINC03730762