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ENAMINE-ZINC03400194

MMsINC code: MMs01419560

Type: Neutral
Formula: C19H21N3S
SMILES:   s1cccc1-c1nc(NC2CCCCC2C)c2c(n1)cccc2
InChI:   InChI=1/C19H21N3S/c1-13-7-2-4-9-15(13)20-18-14-8-3-5-10-16(14)21-19(22-18)17-11-6-12-23-17/h3,5-6,8,10-13,15H,2,4,7,9H2,1H3,(H,20,21,22)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.22326  SlogP: 5.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136147  Sterimol/B1: 2.07464  Sterimol/B2: 5.59378  Sterimol/B3: 6.79246
  Sterimol/B4: 7.40913  Sterimol/L: 14.3208 
 
 Surface and Volume Properties
  Accessible surface: 571.229  Positive charged surface: 338.652  Negative charged surface: 227.148  Volume: 321.75
  Hydrophobic surface: 521.064  Hydrophilic surface: 50.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.