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ENAMINE-ZINC06851029

 MMsINC code: MMs01706115
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1ccc(-c2ccccc2)c1C(=O)NCCN(C(C)C)C(C)C
InChI:   InChI=1/C19H26N2OS/c1-14(2)21(15(3)4)12-11-20-19(22)18-17(10-13-23-18)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -4.97079  SlogP: 4.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666988  Sterimol/B1: 3.91022  Sterimol/B2: 4.11159  Sterimol/B3: 4.82476
  Sterimol/B4: 6.32225  Sterimol/L: 16.1514 
 
 Surface and Volume Properties
  Accessible surface: 609.982  Positive charged surface: 361.948  Negative charged surface: 248.035  Volume: 338.375
  Hydrophobic surface: 512.629  Hydrophilic surface: 97.353
 
 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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Ions/Tautomers related molecules


MMs01706116
ENAMINE-ZINC06851029