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ENAMINE-ZINC03282926

 MMsINC code: MMs01349046
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC(O)c1ccccc1)C
InChI:   InChI=1/C19H21N3OS/c1-12-21-18(20-11-15(23)13-7-3-2-4-8-13)17-14-9-5-6-10-16(14)24-19(17)22-12/h2-4,7-8,15,23H,5-6,9-11H2,1H3,(H,20,21,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.30685  SlogP: 4.11946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631826  Sterimol/B1: 2.18213  Sterimol/B2: 3.56134  Sterimol/B3: 3.77465
  Sterimol/B4: 9.88331  Sterimol/L: 16.642 
 
 Surface and Volume Properties
  Accessible surface: 594.283  Positive charged surface: 378.885  Negative charged surface: 210.461  Volume: 326.5
  Hydrophobic surface: 514.071  Hydrophilic surface: 80.212
 
 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: no related molecules available.