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CHEMDIV-ZINC04921097

 MMsINC code: MMs00967784
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1ccnc1N1C(N2C(CCC2)C1=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H24N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)17-22-12-5-6-16(22)18(24)23(17)19-20-11-13-25-19/h7-11,13,16-17H,3-6,12H2,1-2H3/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -3.78192  SlogP: 3.5946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179328  Sterimol/B1: 2.52523  Sterimol/B2: 3.65889  Sterimol/B3: 6.67029
  Sterimol/B4: 8.22542  Sterimol/L: 14.0646 
 
 Surface and Volume Properties
  Accessible surface: 588.659  Positive charged surface: 420.398  Negative charged surface: 168.261  Volume: 345.75
  Hydrophobic surface: 473.435  Hydrophilic surface: 115.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.