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PUBCHEM-ZINC06469970

 MMsINC code: MMs03751462
Type: Neutral
Formula: C20H25N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CCO)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C20H25N3OS/c1-15-19(16-5-2-3-6-17(16)21-15)20(18-7-4-14-25-18)23-10-8-22(9-11-23)12-13-24/h2-7,14,20-21,24H,8-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -3.27838  SlogP: 3.33262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192821  Sterimol/B1: 2.33052  Sterimol/B2: 5.28297  Sterimol/B3: 6.66243
  Sterimol/B4: 6.8089  Sterimol/L: 14.8315 
 
 Surface and Volume Properties
  Accessible surface: 594.653  Positive charged surface: 405.284  Negative charged surface: 186.632  Volume: 353.125
  Hydrophobic surface: 518.682  Hydrophilic surface: 75.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03751463
PUBCHEM-ZINC06469970