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PUBCHEM-ZINC05141517

 MMsINC code: MMs03213149
Type: Neutral
Formula: C17H20N2S
SMILES:   S1c2c(N(c3c1cccc3)C(CN(C)C)C)cccc2
InChI:   InChI=1/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.427 g/mol  logS: -3.9653  SlogP: 4.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119188  Sterimol/B1: 2.31507  Sterimol/B2: 4.64041  Sterimol/B3: 5.12764
  Sterimol/B4: 7.67139  Sterimol/L: 12.4824 
 
 Surface and Volume Properties
  Accessible surface: 499.485  Positive charged surface: 326.388  Negative charged surface: 173.097  Volume: 286
  Hydrophobic surface: 445.732  Hydrophilic surface: 53.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03213150
PUBCHEM-ZINC05141517