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PUBCHEM-ZINC06325966

 MMsINC code: MMs03675044
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(CCN(C2)CC)c(C#N)c1NC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C21H23N3OS/c1-2-24-10-9-17-18(12-22)21(26-19(17)13-24)23-20(25)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11H,2-6,9-10,13H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.0825  SlogP: 4.39519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153167  Sterimol/B1: 2.15767  Sterimol/B2: 2.52445  Sterimol/B3: 3.95251
  Sterimol/B4: 8.21065  Sterimol/L: 19.7578 
 
 Surface and Volume Properties
  Accessible surface: 632.936  Positive charged surface: 423.488  Negative charged surface: 209.447  Volume: 356.375
  Hydrophobic surface: 508.111  Hydrophilic surface: 124.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03675045
PUBCHEM-ZINC06325966