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PUBCHEM-ZINC02926850

 MMsINC code: MMs02960855
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NC(CC)C
InChI:   InChI=1/C19H22N4OS/c1-5-12(2)22-18(24)16-13(3)15-17(20-11-21-19(15)25-16)23(4)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3,(H,22,24)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.93091  SlogP: 4.29592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11455  Sterimol/B1: 3.23358  Sterimol/B2: 5.08811  Sterimol/B3: 5.36113
  Sterimol/B4: 5.49508  Sterimol/L: 15.6406 
 
 Surface and Volume Properties
  Accessible surface: 599.826  Positive charged surface: 380.762  Negative charged surface: 217.385  Volume: 343
  Hydrophobic surface: 468.365  Hydrophilic surface: 131.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.