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COMGENEX-ZINC00251573

 MMsINC code: MMs01120938
Type: Tautomer
Formula: C18H24N2S
SMILES:   s1ccc(C)c1CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H24N2S/c1-15-9-12-21-18(15)13-19-17-7-10-20(11-8-17)14-16-5-3-2-4-6-16/h2-6,9,12,17,19H,7-8,10-11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -3.31069  SlogP: 4.34352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06714  Sterimol/B1: 2.38153  Sterimol/B2: 3.58877  Sterimol/B3: 3.74541
  Sterimol/B4: 6.84956  Sterimol/L: 17.0592 
 
 Surface and Volume Properties
  Accessible surface: 577.63  Positive charged surface: 363.592  Negative charged surface: 214.038  Volume: 312.5
  Hydrophobic surface: 554.484  Hydrophilic surface: 23.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01120937
COMGENEX-ZINC00251573