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ENAMINE-ZINC03290704

 MMsINC code: MMs01353112
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2CC(CCc2c2c1nc(nc2Nc1cc(ccc1)C)C)C
InChI:   InChI=1/C19H21N3S/c1-11-5-4-6-14(9-11)22-18-17-15-8-7-12(2)10-16(15)23-19(17)21-13(3)20-18/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.55449  SlogP: 5.17648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459515  Sterimol/B1: 2.25318  Sterimol/B2: 2.478  Sterimol/B3: 4.098
  Sterimol/B4: 9.99513  Sterimol/L: 15.4544 
 
 Surface and Volume Properties
  Accessible surface: 578.273  Positive charged surface: 364.468  Negative charged surface: 208.443  Volume: 317.625
  Hydrophobic surface: 516.248  Hydrophilic surface: 62.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.