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PUBCHEM-ZINC03692116

 MMsINC code: MMs03044411
Type: Neutral
Formula: C20H23N3S
SMILES:   s1cccc1Cc1nn(c2NCCCCc12)-c1ccccc1CC
InChI:   InChI=1/C20H23N3S/c1-2-15-8-3-4-11-19(15)23-20-17(10-5-6-12-21-20)18(22-23)14-16-9-7-13-24-16/h3-4,7-9,11,13,21H,2,5-6,10,12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.491 g/mol  logS: -4.67213  SlogP: 4.83511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127071  Sterimol/B1: 2.4709  Sterimol/B2: 3.54136  Sterimol/B3: 4.0003
  Sterimol/B4: 9.5855  Sterimol/L: 14.2972 
 
 Surface and Volume Properties
  Accessible surface: 569.135  Positive charged surface: 356.698  Negative charged surface: 212.436  Volume: 338.5
  Hydrophobic surface: 520.495  Hydrophilic surface: 48.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.