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ENAMINE-ZINC04868400

 MMsINC code: MMs01560286
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1c2c(nc1/C(=C/c1ccc(N(CC)CC)cc1O)/C#N)cccc2
InChI:   InChI=1/C20H19N3OS/c1-3-23(4-2)16-10-9-14(18(24)12-16)11-15(13-21)20-22-17-7-5-6-8-19(17)25-20/h5-12,24H,3-4H2,1-2H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.75593  SlogP: 4.91228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212355  Sterimol/B1: 2.42653  Sterimol/B2: 2.71  Sterimol/B3: 3.50841
  Sterimol/B4: 6.91989  Sterimol/L: 18.5821 
 
 Surface and Volume Properties
  Accessible surface: 615.946  Positive charged surface: 362.529  Negative charged surface: 253.416  Volume: 341.5
  Hydrophobic surface: 430.587  Hydrophilic surface: 185.359
 
 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: no related molecules available.