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CHEMBRIDGE-ZINC01157952

 MMsINC code: MMs00674872
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(nc(nc2NC(CC)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4OS/c1-6-10(2)20-17-16-15(21-11(3)22-17)13-7-12-9-24-19(4,5)8-14(12)23-18(13)25-16/h7,10H,6,8-9H2,1-5H3,(H,20,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=62.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.17362  SlogP: 4.87599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481214  Sterimol/B1: 2.17752  Sterimol/B2: 2.38395  Sterimol/B3: 5.41977
  Sterimol/B4: 8.19815  Sterimol/L: 17.8996 
 
 Surface and Volume Properties
  Accessible surface: 627.626  Positive charged surface: 425.226  Negative charged surface: 196.949  Volume: 345.875
  Hydrophobic surface: 468.688  Hydrophilic surface: 158.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.